2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid

C20H20O2 — CID 88842563

IUPAC2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
SMILESC#CCc1ccc(CC(CC)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H20O2/c1-3-8-16-11-13-17(14-12-16)15-20(4-2,19(21)22)18-9-6-5-7-10-18/h1,5-7,9-14H,4,8,15H2,2H3,(H,21,22)
InChIKeyWHILOXWHXPGYGK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds6

About 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid

2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid (PubChem CID 88842563) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
PubChem CID88842563
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
SMILESC#CCc1ccc(CC(CC)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H20O2/c1-3-8-16-11-13-17(14-12-16)15-20(4-2,19(21)22)18-9-6-5-7-10-18/h1,5-7,9-14H,4,8,15H2,2H3,(H,21,22)
InChIKeyWHILOXWHXPGYGK-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
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-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
2-phenyl-2-prop-2-ynylpent-4-ynoic acid
CID 24864797
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
CID 115983256
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
4-ethyl-4-phenylhexan-3-one
CID 63083231
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
2-ethyl-2-phenyldecanedioic acid
CID 159619008

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid?
The IUPAC name of 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid (CID 88842563) is 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid is C#CCc1ccc(CC(CC)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid?
The InChIKey is WHILOXWHXPGYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-3-8-16-11-13-17(14-12-16)15-20(4-2,19(21)22)18-9-6-5-7-10-18/h1,5-7,9-14H,4,8,15H2,2H3,(H,21,22).
What are the key properties of 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid?
2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid is sourced from PubChem (CID 88842563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).