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

C20H18Cl2F2N2O4 — CID 30254107

IUPAC(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(F)F
InChIInChI=1S/C20H18Cl2F2N2O4/c1-26(11-18(27)25-13-5-6-14(21)15(22)10-13)19(28)8-4-12-3-7-16(30-20(23)24)17(9-12)29-2/h3-10,20H,11H2,1-2H3,(H,25,27)/b8-4+
InChIKeyCLZCDLJYEDBGFI-XBXARRHUSA-N
MW459.28 g/mol
LogP4.71
Rot. Bonds8

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

(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 30254107) has the molecular formula C20H18Cl2F2N2O4 and a molecular weight of 459.28 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID30254107
Molecular FormulaC20H18Cl2F2N2O4
Molecular Weight459.28 g/mol
Exact Mass458.06
IUPAC Name(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(F)F
InChIInChI=1S/C20H18Cl2F2N2O4/c1-26(11-18(27)25-13-5-6-14(21)15(22)10-13)19(28)8-4-12-3-7-16(30-20(23)24)17(9-12)29-2/h3-10,20H,11H2,1-2H3,(H,25,27)/b8-4+
InChIKeyCLZCDLJYEDBGFI-XBXARRHUSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 54.71
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-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9418815
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42968369
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (CID 30254107) is (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is CLZCDLJYEDBGFI-XBXARRHUSA-N. The full InChI is InChI=1S/C20H18Cl2F2N2O4/c1-26(11-18(27)25-13-5-6-14(21)15(22)10-13)19(28)8-4-12-3-7-16(30-20(23)24)17(9-12)29-2/h3-10,20H,11H2,1-2H3,(H,25,27)/b8-4+.
What are the key properties of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 459.28 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 30254107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).