(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C18H12ClF3N2O3 — CID 46799380

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C18H12ClF3N2O3/c1-27-15-8-10(7-13(19)16(15)25)6-11(9-23)17(26)24-14-5-3-2-4-12(14)18(20,21)22/h2-8,25H,1H3,(H,24,26)/b11-6+
InChIKeyHAFPGPXQQYKSPK-IZZDOVSWSA-N
MW396.75 g/mol
LogP4.62
Rot. Bonds4

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 46799380) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID46799380
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C18H12ClF3N2O3/c1-27-15-8-10(7-13(19)16(15)25)6-11(9-23)17(26)24-14-5-3-2-4-12(14)18(20,21)22/h2-8,25H,1H3,(H,24,26)/b11-6+
InChIKeyHAFPGPXQQYKSPK-IZZDOVSWSA-N
XLogP4.62
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 46799380) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HAFPGPXQQYKSPK-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-27-15-8-10(7-13(19)16(15)25)6-11(9-23)17(26)24-14-5-3-2-4-12(14)18(20,21)22/h2-8,25H,1H3,(H,24,26)/b11-6+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 396.75 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46799380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).