2-cyano-3-(4-phenylphenyl)prop-2-enoic acid

C16H11NO2 — CID 53399040

IUPAC2-cyano-3-(4-phenylphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H11NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H,18,19)
InChIKeySSDJWNJOVIGIQA-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.35
Rot. Bonds3

About 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid

2-cyano-3-(4-phenylphenyl)prop-2-enoic acid (PubChem CID 53399040) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-phenylphenyl)prop-2-enoic acid
PubChem CID53399040
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name2-cyano-3-(4-phenylphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H11NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H,18,19)
InChIKeySSDJWNJOVIGIQA-UHFFFAOYSA-N
XLogP3.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid (CID 53399040) is 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid is N#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid?
The InChIKey is SSDJWNJOVIGIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H,18,19).
What are the key properties of 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid?
2-cyano-3-(4-phenylphenyl)prop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-phenylphenyl)prop-2-enoic acid is sourced from PubChem (CID 53399040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).