(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

C20H19ClF2N2O4 — CID 6218106

IUPAC(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)F
InChIInChI=1S/C20H19ClF2N2O4/c1-25(12-18(26)24-15-7-5-14(21)6-8-15)19(27)10-4-13-3-9-16(29-20(22)23)17(11-13)28-2/h3-11,20H,12H2,1-2H3,(H,24,26)/b10-4+
InChIKeyMDCIIZMYGDJTSJ-ONNFQVAWSA-N
MW424.83 g/mol
LogP4.06
Rot. Bonds8

About (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 6218106) has the molecular formula C20H19ClF2N2O4 and a molecular weight of 424.83 g/mol. Its IUPAC name is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID6218106
Molecular FormulaC20H19ClF2N2O4
Molecular Weight424.83 g/mol
Exact Mass424.10
IUPAC Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)F
InChIInChI=1S/C20H19ClF2N2O4/c1-25(12-18(26)24-15-7-5-14(21)6-8-15)19(27)10-4-13-3-9-16(29-20(22)23)17(11-13)28-2/h3-11,20H,12H2,1-2H3,(H,24,26)/b10-4+
InChIKeyMDCIIZMYGDJTSJ-ONNFQVAWSA-N
XLogP4.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(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
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (CID 6218106) is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is MDCIIZMYGDJTSJ-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4/c1-25(12-18(26)24-15-7-5-14(21)6-8-15)19(27)10-4-13-3-9-16(29-20(22)23)17(11-13)28-2/h3-11,20H,12H2,1-2H3,(H,24,26)/b10-4+.
What are the key properties of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 424.83 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 6218106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).