3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid

C20H13NO2 — CID 175342510

IUPAC3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid
SMILESN#CC(=CC(=O)O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H13NO2/c21-13-19(12-20(22)23)16-7-5-15(6-8-16)18-10-9-14-3-1-2-4-17(14)11-18/h1-12H,(H,22,23)
InChIKeyZYXOCFKWTSFKGS-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.50
Rot. Bonds3

About 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid

3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid (PubChem CID 175342510) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid
PubChem CID175342510
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid
SMILESN#CC(=CC(=O)O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H13NO2/c21-13-19(12-20(22)23)16-7-5-15(6-8-16)18-10-9-14-3-1-2-4-17(14)11-18/h1-12H,(H,22,23)
InChIKeyZYXOCFKWTSFKGS-UHFFFAOYSA-N
XLogP4.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
CID 67568368
3-naphthalen-2-yl-3-phenylprop-2-enoic acid
CID 54114059
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
2-cyano-N-(4-naphthalen-2-ylphenyl)acetamide
CID 168520254
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761
(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid
CID 19766822
bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid
CID 174756889
benzo[f]azulene
CID 13065869
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid (CID 175342510) is 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid is N#CC(=CC(=O)O)c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid?
The InChIKey is ZYXOCFKWTSFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c21-13-19(12-20(22)23)16-7-5-15(6-8-16)18-10-9-14-3-1-2-4-17(14)11-18/h1-12H,(H,22,23).
What are the key properties of 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid?
3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(4-naphthalen-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 175342510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).