(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C20H19Cl2FN2O3 — CID 55453293

IUPAC(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C20H19Cl2FN2O3/c1-3-25(12-18(26)24-20-14(21)5-4-6-15(20)22)19(27)10-8-13-7-9-17(28-2)16(23)11-13/h4-11H,3,12H2,1-2H3,(H,24,26)/b10-8+
InChIKeyRBWLFGFWFYECDF-CSKARUKUSA-N
MW425.29 g/mol
LogP4.64
Rot. Bonds7

About (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 55453293) has the molecular formula C20H19Cl2FN2O3 and a molecular weight of 425.29 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID55453293
Molecular FormulaC20H19Cl2FN2O3
Molecular Weight425.29 g/mol
Exact Mass424.08
IUPAC Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C20H19Cl2FN2O3/c1-3-25(12-18(26)24-20-14(21)5-4-6-15(20)22)19(27)10-8-13-7-9-17(28-2)16(23)11-13/h4-11H,3,12H2,1-2H3,(H,24,26)/b10-8+
InChIKeyRBWLFGFWFYECDF-CSKARUKUSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 46647935
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 46647899
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46554991
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(difluoromethoxy)-N-ethyl-4-methoxybenzamide
CID 46490871
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26656183
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 55453293) is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC)c(F)c1.
What is the InChIKey of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is RBWLFGFWFYECDF-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O3/c1-3-25(12-18(26)24-20-14(21)5-4-6-15(20)22)19(27)10-8-13-7-9-17(28-2)16(23)11-13/h4-11H,3,12H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 425.29 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55453293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).