(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide

C21H22F3NO3 — CID 46647606

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C21H22F3NO3/c1-4-27-19-13-15(5-11-18(19)28-21(23)24)6-12-20(26)25(3)14(2)16-7-9-17(22)10-8-16/h5-14,21H,4H2,1-3H3/b12-6+
InChIKeyPQCXDDHJOBWUMK-WUXMJOGZSA-N
MW393.41 g/mol
LogP5.06
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 46647606) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
PubChem CID46647606
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C21H22F3NO3/c1-4-27-19-13-15(5-11-18(19)28-21(23)24)6-12-20(26)25(3)14(2)16-7-9-17(22)10-8-16/h5-14,21H,4H2,1-3H3/b12-6+
InChIKeyPQCXDDHJOBWUMK-WUXMJOGZSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 30807995
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78770386
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531135
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide (CID 46647606) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is PQCXDDHJOBWUMK-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-4-27-19-13-15(5-11-18(19)28-21(23)24)6-12-20(26)25(3)14(2)16-7-9-17(22)10-8-16/h5-14,21H,4H2,1-3H3/b12-6+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 393.41 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 46647606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).