3-(2,2-Dimethyl-2H-chromen-6-yl)propionic Acid Methyl Ester

ID: ALA2229457

PubChem CID: 46918554

Max Phase: Preclinical

Molecular Formula: C15H18O3

Molecular Weight: 246.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCc1ccc2c(c1)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C15H18O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4,6,8-10H,5,7H2,1-3H3

Standard InChI Key:  KXYJCKHJQGEQJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   22.1261  -13.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7154  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3089  -13.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1261  -14.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8314  -14.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8314  -13.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5366  -13.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5350  -14.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2393  -14.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9456  -14.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9432  -13.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2384  -13.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6537  -14.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6545  -15.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3626  -16.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3634  -17.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0699  -15.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6561  -17.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  1  4  1  0
  1  6  1  0
  4  5  2  0
  5  8  1  0
  7  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229457

   Methyl 3-(2,2-dimethylchromen-6-yl)propanoate

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: 246.31

Molecular Weight (Monoisotopic): 246.1256

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: 1.62

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source

Source(1):

• Scientific Literature