(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C25H18Cl2FN3O3 — CID 126267314

IUPAC(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2c(Cl)cc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C25H18Cl2FN3O3/c1-15-3-2-4-20(9-15)30-23(32)14-34-24-21(26)11-16(12-22(24)27)10-17(13-29)25(33)31-19-7-5-18(28)6-8-19/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+
InChIKeyAMCMGUPJWJGSPF-LICLKQGHSA-N
MW498.34 g/mol
LogP6.00
Rot. Bonds7

About (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126267314) has the molecular formula C25H18Cl2FN3O3 and a molecular weight of 498.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126267314
Molecular FormulaC25H18Cl2FN3O3
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Name(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2c(Cl)cc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C25H18Cl2FN3O3/c1-15-3-2-4-20(9-15)30-23(32)14-34-24-21(26)11-16(12-22(24)27)10-17(13-29)25(33)31-19-7-5-18(28)6-8-19/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+
InChIKeyAMCMGUPJWJGSPF-LICLKQGHSA-N
XLogP6.00
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126232644
(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965
(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-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126272541
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126267314) is (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is Cc1cccc(NC(=O)COc2c(Cl)cc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)c1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is AMCMGUPJWJGSPF-LICLKQGHSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O3/c1-15-3-2-4-20(9-15)30-23(32)14-34-24-21(26)11-16(12-22(24)27)10-17(13-29)25(33)31-19-7-5-18(28)6-8-19/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+.
What are the key properties of (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 498.34 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126267314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).