3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid

C25H29ClO2 — CID 139480749

IUPAC3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(CCC2=C(c3ccccc3Cl)CCCC2)c1C
InChIInChI=1S/C25H29ClO2/c1-17-18(2)20(15-16-25(27)28)12-11-19(17)13-14-21-7-3-4-8-22(21)23-9-5-6-10-24(23)26/h5-6,9-12H,3-4,7-8,13-16H2,1-2H3,(H,27,28)
InChIKeyJRQAKGPYPRUCGR-UHFFFAOYSA-N
MW396.96 g/mol
LogP6.93
Rot. Bonds7

About 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid

3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid (PubChem CID 139480749) has the molecular formula C25H29ClO2 and a molecular weight of 396.96 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid
PubChem CID139480749
Molecular FormulaC25H29ClO2
Molecular Weight396.96 g/mol
Exact Mass396.19
IUPAC Name3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(CCC2=C(c3ccccc3Cl)CCCC2)c1C
InChIInChI=1S/C25H29ClO2/c1-17-18(2)20(15-16-25(27)28)12-11-19(17)13-14-21-7-3-4-8-22(21)23-9-5-6-10-24(23)26/h5-6,9-12H,3-4,7-8,13-16H2,1-2H3,(H,27,28)
InChIKeyJRQAKGPYPRUCGR-UHFFFAOYSA-N
XLogP6.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid (CID 139480749) is 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(CCC2=C(c3ccccc3Cl)CCCC2)c1C.
What is the InChIKey of 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is JRQAKGPYPRUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClO2/c1-17-18(2)20(15-16-25(27)28)12-11-19(17)13-14-21-7-3-4-8-22(21)23-9-5-6-10-24(23)26/h5-6,9-12H,3-4,7-8,13-16H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid?
3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 396.96 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 139480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).