1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

C17H22Cl2O2 — CID 65424709

IUPAC1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(Cl)cc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H22Cl2O2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyJSJFQXOGSPMYSH-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.45
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 65424709) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID65424709
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(Cl)cc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H22Cl2O2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyJSJFQXOGSPMYSH-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 65424709) is 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(Cc2ccc(Cl)cc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JSJFQXOGSPMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65424709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).