4-acetoxy-3(3'-methyl-2'butenyl)benzoic acid

ID: ALA502110

Chembl Id: CHEMBL502110

Cas Number: 1990-85-8

PubChem CID: 221151

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(C(=O)O)cc1CC=C(C)C

Standard InChI:  InChI=1S/C14H16O4/c1-9(2)4-5-11-8-12(14(16)17)6-7-13(11)18-10(3)15/h4,6-8H,5H2,1-3H3,(H,16,17)

Standard InChI Key:  LJXDJSDZOJAKDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA502110

   4-Acetyloxy-3-(3-methylbut-2-enyl)benzoic acid

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: 248.28

Molecular Weight (Monoisotopic): 248.1049

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 2.97

CX LogD: -0.06

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: 1.19

References

1. Venkatasubbaiah P, Chilton WS.  (1991)  Toxins Produced by the Dogwood Anthracnose Fungus Discula sp.,  54  (5): [10.1021/np50077a009]

Source

Source(1):

• Scientific Literature