Methyl(E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohex-1-enyl)vinyl]phenyl]acrylate

ID: ALA572051

Chembl Id: CHEMBL572051

PubChem CID: 44627600

Max Phase: Preclinical

Molecular Formula: C21H26O2

Molecular Weight: 310.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/c1ccc(/C=C/C2=C(C)CCCC2(C)C)cc1

Standard InChI:  InChI=1S/C21H26O2/c1-16-6-5-15-21(2,3)19(16)13-11-17-7-9-18(10-8-17)12-14-20(22)23-4/h7-14H,5-6,15H2,1-4H3/b13-11+,14-12+

Standard InChI Key:  IYQOKIPPLIKFQS-PHEQNACWSA-N

Alternative Forms

1. Parent:

   

   ALA572051

   methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate

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: 310.44

Molecular Weight (Monoisotopic): 310.1933

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 1.20

References

1. Riihimäki-Lampén LH, Vainio MJ, Vahermo M, Pohjala LL, Heikura JM, Valkonen KH, Virtanen VT, Yli-Kauhaluoma JT, Vuorela PM..  (2010)  The binding of synthetic retinoids to lipocalin beta-lactoglobulins.,  53  (1): [PMID:19938842] [10.1021/jm901309r]

Source

Source(1):

• Scientific Literature