4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid

C19H16N2O3 — CID 5349881

IUPAC4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-13(15-5-3-2-4-6-15)21-18(22)17(12-20)11-14-7-9-16(10-8-14)19(23)24/h2-11,13H,1H3,(H,21,22)(H,23,24)/b17-11+
InChIKeyKVUXKYSTSCKLSR-GZTJUZNOSA-N
MW320.35 g/mol
LogP3.17
Rot. Bonds5

About 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid

4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid (PubChem CID 5349881) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid
PubChem CID5349881
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-13(15-5-3-2-4-6-15)21-18(22)17(12-20)11-14-7-9-16(10-8-14)19(23)24/h2-11,13H,1H3,(H,21,22)(H,23,24)/b17-11+
InChIKeyKVUXKYSTSCKLSR-GZTJUZNOSA-N
XLogP3.17
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
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SZX 0722-carboxylic acid
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4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
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4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid
CID 25021195
3-[(2r)-2-{[(2r)-2-Amino-2-Phenylacetyl]amino}-2-(Dihydroxyboranyl)ethyl]benzoic Acid
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(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid (CID 5349881) is 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid is CC(NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid?
The InChIKey is KVUXKYSTSCKLSR-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13(15-5-3-2-4-6-15)21-18(22)17(12-20)11-14-7-9-16(10-8-14)19(23)24/h2-11,13H,1H3,(H,21,22)(H,23,24)/b17-11+.
What are the key properties of 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid?
4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 5349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).