2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

C27H24FN3O4 — CID 4619988

IUPAC2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-23-6-4-5-18(2)13-23)7-12-24(25)35-17-26(32)30-22-10-8-21(28)9-11-22/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyWLXMSOOODXLDAQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.10
Rot. Bonds9

About 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 4619988) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID4619988
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-23-6-4-5-18(2)13-23)7-12-24(25)35-17-26(32)30-22-10-8-21(28)9-11-22/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyWLXMSOOODXLDAQ-UHFFFAOYSA-N
XLogP5.10
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267314
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126271005
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (CID 4619988) is 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is WLXMSOOODXLDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-23-6-4-5-18(2)13-23)7-12-24(25)35-17-26(32)30-22-10-8-21(28)9-11-22/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 473.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4619988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).