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

C24H15Cl3FN3O3 — CID 126232644

IUPAC(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H15Cl3FN3O3/c25-16-1-5-18(6-2-16)30-22(32)13-34-23-20(26)10-14(11-21(23)27)9-15(12-29)24(33)31-19-7-3-17(28)4-8-19/h1-11H,13H2,(H,30,32)(H,31,33)/b15-9+
InChIKeyTVEKLFKXMZTVIY-OQLLNIDSSA-N
MW518.76 g/mol
LogP6.35
Rot. Bonds7

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

(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126232644) has the molecular formula C24H15Cl3FN3O3 and a molecular weight of 518.76 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126232644
Molecular FormulaC24H15Cl3FN3O3
Molecular Weight518.76 g/mol
Exact Mass517.02
IUPAC Name(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H15Cl3FN3O3/c25-16-1-5-18(6-2-16)30-22(32)13-34-23-20(26)10-14(11-21(23)27)9-15(12-29)24(33)31-19-7-3-17(28)4-8-19/h1-11H,13H2,(H,30,32)(H,31,33)/b15-9+
InChIKeyTVEKLFKXMZTVIY-OQLLNIDSSA-N
XLogP6.35
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 56.35
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-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267314
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126230550
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197986
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126266111
methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126264847
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126232200
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126258899

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126232644) is (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is TVEKLFKXMZTVIY-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H15Cl3FN3O3/c25-16-1-5-18(6-2-16)30-22(32)13-34-23-20(26)10-14(11-21(23)27)9-15(12-29)24(33)31-19-7-3-17(28)4-8-19/h1-11H,13H2,(H,30,32)(H,31,33)/b15-9+.
What are the key properties of (E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 518.76 g/mol, XLogP of 6.35, 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-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).