(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide

C21H20Cl2F2N2O4 — CID 34169888

IUPAC(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C21H20Cl2F2N2O4/c1-3-27(12-18(28)26-20-14(22)5-4-6-15(20)23)19(29)10-8-13-7-9-16(31-21(24)25)17(11-13)30-2/h4-11,21H,3,12H2,1-2H3,(H,26,28)/b10-8+
InChIKeyRFUFYLYGXRUGGR-CSKARUKUSA-N
MW473.30 g/mol
LogP5.10
Rot. Bonds9

About (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide

(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide (PubChem CID 34169888) has the molecular formula C21H20Cl2F2N2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
PubChem CID34169888
Molecular FormulaC21H20Cl2F2N2O4
Molecular Weight473.30 g/mol
Exact Mass472.08
IUPAC Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C21H20Cl2F2N2O4/c1-3-27(12-18(28)26-20-14(22)5-4-6-15(20)23)19(29)10-8-13-7-9-16(31-21(24)25)17(11-13)30-2/h4-11,21H,3,12H2,1-2H3,(H,26,28)/b10-8+
InChIKeyRFUFYLYGXRUGGR-CSKARUKUSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.30
LogP ≤ 55.10
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-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55453293
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 46647935
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(difluoromethoxy)-N-ethyl-4-methoxybenzamide
CID 46490871
(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-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 85497226
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 30781060
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 42967731

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide (CID 34169888) is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide?
The InChIKey is RFUFYLYGXRUGGR-CSKARUKUSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O4/c1-3-27(12-18(28)26-20-14(22)5-4-6-15(20)23)19(29)10-8-13-7-9-16(31-21(24)25)17(11-13)30-2/h4-11,21H,3,12H2,1-2H3,(H,26,28)/b10-8+.
What are the key properties of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide?
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide has a molecular weight of 473.30 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 34169888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).