2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid

C22H16O2 — CID 142972034

IUPAC2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H16O2/c23-22(24)21-9-5-4-8-20(21)16-19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-9,12-15H,16H2,(H,23,24)
InChIKeyKOGYQYDIGXRAMQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.38
Rot. Bonds3

About 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid

2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid (PubChem CID 142972034) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
PubChem CID142972034
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H16O2/c23-22(24)21-9-5-4-8-20(21)16-19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-9,12-15H,16H2,(H,23,24)
InChIKeyKOGYQYDIGXRAMQ-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.38
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-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132302
1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 159007625
2-benzyl-4-cyanobenzoic acid
CID 174901018
1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132301
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid
CID 175137098
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134202

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid (CID 142972034) is 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid is O=C(O)c1ccccc1Cc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid?
The InChIKey is KOGYQYDIGXRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c23-22(24)21-9-5-4-8-20(21)16-19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-9,12-15H,16H2,(H,23,24).
What are the key properties of 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid?
2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 142972034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).