2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid

C18H15ClO2 — CID 79422249

IUPAC2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C18H15ClO2/c19-17-12-5-4-10-15(17)13-16(18(20)21)11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12,16H,11,13H2,(H,20,21)
InChIKeyMWYQFFQMHWRHQR-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.03
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid

2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid (PubChem CID 79422249) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
PubChem CID79422249
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C18H15ClO2/c19-17-12-5-4-10-15(17)13-16(18(20)21)11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12,16H,11,13H2,(H,20,21)
InChIKeyMWYQFFQMHWRHQR-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid (CID 79422249) is 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid is O=C(O)C(CC#Cc1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid?
The InChIKey is MWYQFFQMHWRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c19-17-12-5-4-10-15(17)13-16(18(20)21)11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12,16H,11,13H2,(H,20,21).
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid?
2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid has a molecular weight of 298.77 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 79422249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).