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

C25H19ClFN3O4 — CID 126380601

IUPAC(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)cc1
InChIInChI=1S/C25H19ClFN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12+
InChIKeySDRSLHLFKJAHBR-SFQUDFHCSA-N
MW479.90 g/mol
LogP5.05
Rot. Bonds8

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

(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126380601) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126380601
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)cc1
InChIInChI=1S/C25H19ClFN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12+
InChIKeySDRSLHLFKJAHBR-SFQUDFHCSA-N
XLogP5.05
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.05
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

(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126266111
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126255877
(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 6038857
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 126380601) is (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is COc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is SDRSLHLFKJAHBR-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12+.
What are the key properties of (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 479.90 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126380601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).