(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide

C20H20F2N2O6 — CID 43049975

IUPAC(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1cccc(CN(C)C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H20F2N2O6/c1-23(12-13-5-4-6-15(9-13)28-2)19(25)8-7-14-10-17(29-3)18(30-20(21)22)11-16(14)24(26)27/h4-11,20H,12H2,1-3H3/b8-7+
InChIKeyIOTUIULCALRHTC-BQYQJAHWSA-N
MW422.38 g/mol
LogP3.89
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 43049975) has the molecular formula C20H20F2N2O6 and a molecular weight of 422.38 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID43049975
Molecular FormulaC20H20F2N2O6
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1cccc(CN(C)C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H20F2N2O6/c1-23(12-13-5-4-6-15(9-13)28-2)19(25)8-7-14-10-17(29-3)18(30-20(21)22)11-16(14)24(26)27/h4-11,20H,12H2,1-3H3/b8-7+
InChIKeyIOTUIULCALRHTC-BQYQJAHWSA-N
XLogP3.89
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43055210
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34984603
(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
CID 24580414
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 134059120
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
3-[[3-(2,4-dimethoxyphenyl)prop-2-enoyl-methylamino]methyl]benzamide
CID 55920663
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9482673

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 43049975) is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1cccc(CN(C)C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is IOTUIULCALRHTC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20F2N2O6/c1-23(12-13-5-4-6-15(9-13)28-2)19(25)8-7-14-10-17(29-3)18(30-20(21)22)11-16(14)24(26)27/h4-11,20H,12H2,1-3H3/b8-7+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 422.38 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 43049975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).