2-benzyl-3-phenylpent-4-ynoic acid

C18H16O2 — CID 22215055

IUPAC2-benzyl-3-phenylpent-4-ynoic acid
SMILESC#CC(c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16O2/c1-2-16(15-11-7-4-8-12-15)17(18(19)20)13-14-9-5-3-6-10-14/h1,3-12,16-17H,13H2,(H,19,20)
InChIKeyQIICDLSZIWFGNF-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.35
Rot. Bonds5

About 2-benzyl-3-phenylpent-4-ynoic acid

2-benzyl-3-phenylpent-4-ynoic acid (PubChem CID 22215055) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-benzyl-3-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-benzyl-3-phenylpent-4-ynoic acid
PubChem CID22215055
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name2-benzyl-3-phenylpent-4-ynoic acid
SMILESC#CC(c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16O2/c1-2-16(15-11-7-4-8-12-15)17(18(19)20)13-14-9-5-3-6-10-14/h1,3-12,16-17H,13H2,(H,19,20)
InChIKeyQIICDLSZIWFGNF-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.35
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,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
2-benzyl-3-iodobutanedioic acid
CID 18967028
(2S)-2,3-diphenylpropanoic acid
CID 737125
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenylpent-4-ynoic acid?
The IUPAC name of 2-benzyl-3-phenylpent-4-ynoic acid (CID 22215055) is 2-benzyl-3-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-benzyl-3-phenylpent-4-ynoic acid?
The canonical SMILES for 2-benzyl-3-phenylpent-4-ynoic acid is C#CC(c1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-phenylpent-4-ynoic acid?
The InChIKey is QIICDLSZIWFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-2-16(15-11-7-4-8-12-15)17(18(19)20)13-14-9-5-3-6-10-14/h1,3-12,16-17H,13H2,(H,19,20).
What are the key properties of 2-benzyl-3-phenylpent-4-ynoic acid?
2-benzyl-3-phenylpent-4-ynoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenylpent-4-ynoic acid is sourced from PubChem (CID 22215055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).