2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid

C25H20O2 — CID 67145554

IUPAC2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
SMILESCCC(C(=O)O)=C(c1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H20O2/c1-2-23(25(26)27)24(21-11-7-4-8-12-21)22-17-15-20(16-18-22)14-13-19-9-5-3-6-10-19/h3-12,15-18H,2H2,1H3,(H,26,27)
InChIKeyICYQZLXOJQTYJA-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.38
Rot. Bonds4

About 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid

2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid (PubChem CID 67145554) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
PubChem CID67145554
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
SMILESCCC(C(=O)O)=C(c1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H20O2/c1-2-23(25(26)27)24(21-11-7-4-8-12-21)22-17-15-20(16-18-22)14-13-19-9-5-3-6-10-19/h3-12,15-18H,2H2,1H3,(H,26,27)
InChIKeyICYQZLXOJQTYJA-UHFFFAOYSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 25052516
4-(2-phenylethynyl)benzoyl chloride
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4-(2-phenylethynyl)benzoate
CID 7176510
4-(2-phenylethynyl)benzamide
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ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
2-benzhydrylidenedecanoic acid
CID 174668181
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
4-(2-phenylethynyl)benzoyl chloride;hydrochloride
CID 141166911
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid (CID 67145554) is 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid is CCC(C(=O)O)=C(c1ccccc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid?
The InChIKey is ICYQZLXOJQTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2/c1-2-23(25(26)27)24(21-11-7-4-8-12-21)22-17-15-20(16-18-22)14-13-19-9-5-3-6-10-19/h3-12,15-18H,2H2,1H3,(H,26,27).
What are the key properties of 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid?
2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid has a molecular weight of 352.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 67145554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).