2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid

C18H15ClO2 — CID 175477271

IUPAC2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
SMILESCC#CCC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClO2/c1-2-3-6-16(18(20)21)14-11-9-13(10-12-14)15-7-4-5-8-17(15)19/h4-5,7-12,16H,6H2,1H3,(H,20,21)
InChIKeyGOEZVQLRHAEJLE-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.59
Rot. Bonds4

About 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid

2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid (PubChem CID 175477271) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
PubChem CID175477271
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
SMILESCC#CCC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClO2/c1-2-3-6-16(18(20)21)14-11-9-13(10-12-14)15-7-4-5-8-17(15)19/h4-5,7-12,16H,6H2,1H3,(H,20,21)
InChIKeyGOEZVQLRHAEJLE-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
CID 175477264
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
2-[1-[4-(2-chlorophenyl)phenyl]ethylsulfonyl]acetic acid
CID 21496294
2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid
CID 54353825
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid
CID 57129383
2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid
CID 54006446
2-[1-[4-(2-chlorophenyl)phenyl]ethylsulfanyl]acetamide
CID 54454820
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
CID 79434382
1-[4-(2-chlorophenyl)phenyl]pent-1-yn-3-ol
CID 21322371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid (CID 175477271) is 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid is CC#CCC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid?
The InChIKey is GOEZVQLRHAEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c1-2-3-6-16(18(20)21)14-11-9-13(10-12-14)15-7-4-5-8-17(15)19/h4-5,7-12,16H,6H2,1H3,(H,20,21).
What are the key properties of 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid?
2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid has a molecular weight of 298.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 175477271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).