2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid

C17H13ClO2 — CID 79440157

IUPAC2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20)
InChIKeyOBQOMBILPVVKON-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid

2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid (PubChem CID 79440157) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
PubChem CID79440157
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20)
InChIKeyOBQOMBILPVVKON-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
CID 79434382
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
CID 166064511
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
CID 175477271
(2S)-2-(4-chlorophenyl)-3-thiophen-2-ylpropanoic acid
CID 42051111
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
CID 79422249
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid (CID 79440157) is 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid is O=C(O)C(CC#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid?
The InChIKey is OBQOMBILPVVKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid?
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 79440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).