(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

C21H20F2N2O7 — CID 43055210

IUPAC(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H20F2N2O7/c1-24(12-13-3-5-16-18(9-13)31-8-7-30-16)20(26)6-4-14-10-17(29-2)19(32-21(22)23)11-15(14)25(27)28/h3-6,9-11,21H,7-8,12H2,1-2H3/b6-4+
InChIKeyPRAMTKMGJVKBCR-GQCTYLIASA-N
MW450.39 g/mol
LogP3.65
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (PubChem CID 43055210) has the molecular formula C21H20F2N2O7 and a molecular weight of 450.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
PubChem CID43055210
Molecular FormulaC21H20F2N2O7
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H20F2N2O7/c1-24(12-13-3-5-16-18(9-13)31-8-7-30-16)20(26)6-4-14-10-17(29-2)19(32-21(22)23)11-15(14)25(27)28/h3-6,9-11,21H,7-8,12H2,1-2H3/b6-4+
InChIKeyPRAMTKMGJVKBCR-GQCTYLIASA-N
XLogP3.65
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 43049975
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 99141410
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(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
(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
CID 24580414
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34984603
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (CID 43055210) is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is PRAMTKMGJVKBCR-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20F2N2O7/c1-24(12-13-3-5-16-18(9-13)31-8-7-30-16)20(26)6-4-14-10-17(29-2)19(32-21(22)23)11-15(14)25(27)28/h3-6,9-11,21H,7-8,12H2,1-2H3/b6-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 450.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 43055210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).