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

C17H12ClFN2O2 — CID 9333694

IUPAC(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H12ClFN2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeyZDLJMZCFFNUJRU-XYOKQWHBSA-N
MW330.75 g/mol
LogP4.03
Rot. Bonds4

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

(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 9333694) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID9333694
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H12ClFN2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeyZDLJMZCFFNUJRU-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-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 9333694) is (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1F.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZDLJMZCFFNUJRU-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)/b12-8+.
What are the key properties of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-(4-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-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9333694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).