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

C17H12F2N2O2 — CID 72688933

IUPAC2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cccc(F)c2F)cc1
InChIInChI=1S/C17H12F2N2O2/c1-23-14-7-5-13(6-8-14)21-17(22)12(10-20)9-11-3-2-4-15(18)16(11)19/h2-9H,1H3,(H,21,22)
InChIKeyHCCHVCCIMDQANQ-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.52
Rot. Bonds4

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

2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 72688933) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID72688933
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Name2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cccc(F)c2F)cc1
InChIInChI=1S/C17H12F2N2O2/c1-23-14-7-5-13(6-8-14)21-17(22)12(10-20)9-11-3-2-4-15(18)16(11)19/h2-9H,1H3,(H,21,22)
InChIKeyHCCHVCCIMDQANQ-UHFFFAOYSA-N
XLogP3.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.52
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)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 94829965
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
2-cyano-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
CID 75370058
2-cyano-3-(2-fluorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 4517104

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide (CID 72688933) is 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2cccc(F)c2F)cc1.
What is the InChIKey of 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HCCHVCCIMDQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c1-23-14-7-5-13(6-8-14)21-17(22)12(10-20)9-11-3-2-4-15(18)16(11)19/h2-9H,1H3,(H,21,22).
What are the key properties of 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide?
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 314.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 72688933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).