(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

C18H15Cl2FN2O2 — CID 40605985

IUPAC(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-23(17(25)9-8-12-4-2-5-13(21)10-12)11-16(24)22-18-14(19)6-3-7-15(18)20/h2-10H,11H2,1H3,(H,22,24)/b9-8+
InChIKeyCWTYEJWAPRWUEU-CMDGGOBGSA-N
MW381.23 g/mol
LogP4.24
Rot. Bonds5

About (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 40605985) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID40605985
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-23(17(25)9-8-12-4-2-5-13(21)10-12)11-16(24)22-18-14(19)6-3-7-15(18)20/h2-10H,11H2,1H3,(H,22,24)/b9-8+
InChIKeyCWTYEJWAPRWUEU-CMDGGOBGSA-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-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26656158
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26656183
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55453293
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 7974173

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (CID 40605985) is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is CWTYEJWAPRWUEU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c1-23(17(25)9-8-12-4-2-5-13(21)10-12)11-16(24)22-18-14(19)6-3-7-15(18)20/h2-10H,11H2,1H3,(H,22,24)/b9-8+.
What are the key properties of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-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-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 40605985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).