(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

C18H14F2N2O3 — CID 78906091

IUPAC(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(F)c2F)cc1OC
InChIInChI=1S/C18H14F2N2O3/c1-24-15-7-6-13(9-16(15)25-2)22-18(23)12(10-21)8-11-4-3-5-14(19)17(11)20/h3-9H,1-2H3,(H,22,23)/b12-8+
InChIKeyZTOYOQHLUFTDOI-XYOKQWHBSA-N
MW344.32 g/mol
LogP3.53
Rot. Bonds5

About (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 78906091) has the molecular formula C18H14F2N2O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID78906091
Molecular FormulaC18H14F2N2O3
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(F)c2F)cc1OC
InChIInChI=1S/C18H14F2N2O3/c1-24-15-7-6-13(9-16(15)25-2)22-18(23)12(10-21)8-11-4-3-5-14(19)17(11)20/h3-9H,1-2H3,(H,22,23)/b12-8+
InChIKeyZTOYOQHLUFTDOI-XYOKQWHBSA-N
XLogP3.53
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 78906091) is (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cccc(F)c2F)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is ZTOYOQHLUFTDOI-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H14F2N2O3/c1-24-15-7-6-13(9-16(15)25-2)22-18(23)12(10-21)8-11-4-3-5-14(19)17(11)20/h3-9H,1-2H3,(H,22,23)/b12-8+.
What are the key properties of (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 344.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78906091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).