(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C27H24FN3O4 — CID 126050204

IUPAC(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-22-10-8-21(28)9-11-22)7-12-24(25)35-17-26(32)30-23-6-4-5-18(2)13-23/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b20-14+
InChIKeyANOCWLCTWYVFQV-XSFVSMFZSA-N
MW473.50 g/mol
LogP5.10
Rot. Bonds9

About (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126050204) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126050204
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-22-10-8-21(28)9-11-22)7-12-24(25)35-17-26(32)30-23-6-4-5-18(2)13-23/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b20-14+
InChIKeyANOCWLCTWYVFQV-XSFVSMFZSA-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'}

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Related Compounds

2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
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 (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126050204) is (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ANOCWLCTWYVFQV-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-3-34-25-15-19(14-20(16-29)27(33)31-22-10-8-21(28)9-11-22)7-12-24(25)35-17-26(32)30-23-6-4-5-18(2)13-23/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b20-14+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)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 (E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126050204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).