3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid

C16H19ClO3 — CID 171148042

IUPAC3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)C2CCCCC2)cc1Cl
InChIInChI=1S/C16H19ClO3/c1-20-15-8-7-12(9-14(15)17)13(10-16(18)19)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyWKQIQDWQHOPNGY-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.40
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid

3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid (PubChem CID 171148042) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
PubChem CID171148042
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)C2CCCCC2)cc1Cl
InChIInChI=1S/C16H19ClO3/c1-20-15-8-7-12(9-14(15)17)13(10-16(18)19)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyWKQIQDWQHOPNGY-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
CID 82050072
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
CID 82308883
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
(E)-3-(4-bromophenyl)-3-cyclopentylprop-2-enoic acid
CID 82308028
(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 6054637
(3-chloro-4-methoxyphenyl)-(1-methylcyclohexyl)methanone
CID 106826559
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
CID 52985021
(3-chloro-4-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176355
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid (CID 171148042) is 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid is COc1ccc(C(=CC(=O)O)C2CCCCC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid?
The InChIKey is WKQIQDWQHOPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-20-15-8-7-12(9-14(15)17)13(10-16(18)19)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid?
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid has a molecular weight of 294.78 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 171148042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).