(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide

C18H15Cl2FN2O2 — CID 9417262

IUPAC(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-23(11-17(24)22-14-6-4-13(19)5-7-14)18(25)9-3-12-2-8-16(21)15(20)10-12/h2-10H,11H2,1H3,(H,22,24)/b9-3+
InChIKeyZHUVCHYTMIKGAZ-YCRREMRBSA-N
MW381.23 g/mol
LogP4.24
Rot. Bonds5

About (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 9417262) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
PubChem CID9417262
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-23(11-17(24)22-14-6-4-13(19)5-7-14)18(25)9-3-12-2-8-16(21)15(20)10-12/h2-10H,11H2,1H3,(H,22,24)/b9-3+
InChIKeyZHUVCHYTMIKGAZ-YCRREMRBSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide (CID 9417262) is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is ZHUVCHYTMIKGAZ-YCRREMRBSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c1-23(11-17(24)22-14-6-4-13(19)5-7-14)18(25)9-3-12-2-8-16(21)15(20)10-12/h2-10H,11H2,1H3,(H,22,24)/b9-3+.
What are the key properties of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 381.23 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9417262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).