(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C17H12ClFN2O2 — CID 9333975

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1F
InChIInChI=1S/C17H12ClFN2O2/c1-23-16-7-6-11(9-14(16)19)8-12(10-20)17(22)21-15-5-3-2-4-13(15)18/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeySLDFSLRASKTWFK-XYOKQWHBSA-N
MW330.75 g/mol
LogP4.03
Rot. Bonds4

About (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 9333975) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID9333975
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1F
InChIInChI=1S/C17H12ClFN2O2/c1-23-16-7-6-11(9-14(16)19)8-12(10-20)17(22)21-15-5-3-2-4-13(15)18/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeySLDFSLRASKTWFK-XYOKQWHBSA-N
XLogP4.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 5004087
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276204

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 9333975) is (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1F.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is SLDFSLRASKTWFK-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-23-16-7-6-11(9-14(16)19)8-12(10-20)17(22)21-15-5-3-2-4-13(15)18/h2-9H,1H3,(H,21,22)/b12-8+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 330.75 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).