(E)-3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid

ID: ALA32749

Cas Number: 1135-24-6

PubChem CID: 445858

Product Number: F103703, Order Now?

Max Phase: Unknown

Molecular Formula: C10H10O4

Molecular Weight: 194.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ferulic acid | ferulic acid|trans-Ferulic Acid|1135-24-6|537-98-4|4-Hydroxy-3-methoxycinnamic acid|trans-4-Hydroxy-3-methoxycinnamic acid|3-(4-Hydroxy-3-methoxyphenyl)acrylic acid|(E)-Ferulic acid|Coniferic acid|ferulate|2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-|Ferulic acid, trans-|3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid|(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid|(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid|Cinnamic acid, 4-hydroxy-3-methoxy-|3-methoxy-4-hydroxycinnShow More⌵

Synonyms from Alternative Forms(2): Sodium ferulate | FEMA NO. 3812

Canonical SMILES:  COc1cc(/C=C/C(=O)O)ccc1O

Standard InChI:  InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

Standard InChI Key:  KSEBMYQBYZTDHS-HWKANZROSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4656    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  4  1  1  0
  1 13  1  0
  2  3  1  0
  6  3  2  0
  5  4  2  0
  4 14  1  0
  6  5  1  0
  6  8  1  0
  7 14  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA32749

   FERULATE

2. Alternative Forms:

   

   ALA32749

   Sodium ferulate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.19

Molecular Weight (Monoisotopic): 194.0579

AlogP: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.58

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: 0.93

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Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6