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

C25H20FN3O4 — CID 6089228

IUPAC(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O4/c1-32-22-12-10-20(11-13-22)28-24(30)16-33-23-5-3-2-4-17(23)14-18(15-27)25(31)29-21-8-6-19(26)7-9-21/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b18-14+
InChIKeyUAEPFNWGCUIPIW-NBVRZTHBSA-N
MW445.45 g/mol
LogP4.40
Rot. Bonds8

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

(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 6089228) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID6089228
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O4/c1-32-22-12-10-20(11-13-22)28-24(30)16-33-23-5-3-2-4-17(23)14-18(15-27)25(31)29-21-8-6-19(26)7-9-21/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b18-14+
InChIKeyUAEPFNWGCUIPIW-NBVRZTHBSA-N
XLogP4.40
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.40
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

(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126275191
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 94829965
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6157841
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 4661995

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 6089228) is (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is COc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is UAEPFNWGCUIPIW-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-32-22-12-10-20(11-13-22)28-24(30)16-33-23-5-3-2-4-17(23)14-18(15-27)25(31)29-21-8-6-19(26)7-9-21/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b18-14+.
What are the key properties of (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 445.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).