Terephthalic acid mono-[1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethyl] ester

ID: ALA97481

Chembl Id: CHEMBL97481

PubChem CID: 21474501

Max Phase: Preclinical

Molecular Formula: C24H28O4

Molecular Weight: 380.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(OC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C24H28O4/c1-15(28-22(27)17-8-6-16(7-9-17)21(25)26)18-10-11-19-20(14-18)24(4,5)13-12-23(19,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)

Standard InChI Key:  QHMOPZIZOBBDJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA97481

   (-)-4-{[1-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)ethyloxy]carbonyl}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: 380.48

Molecular Weight (Monoisotopic): 380.1988

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.61

CX Basic pKa: ┄

CX LogP: 6.40

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: 0.11

References

1. Charpentier B, Bernardon J, Diaz P, Vion M, Millois C, Bernard B, Shroot B.  (1995)  Chemoenzymatic synthesis of enantiomers of a new retinoid to investigate the role of chirality in the biological response,  5  (23): [10.1016/0960-894X(95)00489-G]

Source

Source(1):

• Scientific Literature