N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide

C25H22N2O6 — CID 39708384

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22N2O6/c28-25(18-33-22-11-5-4-10-21(22)27(29)30)26(14-6-9-19-7-2-1-3-8-19)20-12-13-23-24(17-20)32-16-15-31-23/h1-13,17H,14-16,18H2/b9-6+
InChIKeyZBBYRGUWMKLVDS-RMKNXTFCSA-N
MW446.46 g/mol
LogP4.49
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide (PubChem CID 39708384) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
PubChem CID39708384
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22N2O6/c28-25(18-33-22-11-5-4-10-21(22)27(29)30)26(14-6-9-19-7-2-1-3-8-19)20-12-13-23-24(17-20)32-16-15-31-23/h1-13,17H,14-16,18H2/b9-6+
InChIKeyZBBYRGUWMKLVDS-RMKNXTFCSA-N
XLogP4.49
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenoxy)-N-phenyl-N-prop-2-enylacetamide
CID 78812401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 18290678
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
2-(5-bromo-2-oxo-1-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 55391543
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-N-[(E)-3-phenylprop-2-enyl]prop-2-enamide
CID 18276874
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 24578458
N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 31929210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-carboxamide
CID 18204488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyridine-3-carboxamide
CID 55876252
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxamide
CID 55876253
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
CID 55668989
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 39708976

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide (CID 39708384) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide is O=C(COc1ccccc1[N+](=O)[O-])N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide?
The InChIKey is ZBBYRGUWMKLVDS-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H22N2O6/c28-25(18-33-22-11-5-4-10-21(22)27(29)30)26(14-6-9-19-7-2-1-3-8-19)20-12-13-23-24(17-20)32-16-15-31-23/h1-13,17H,14-16,18H2/b9-6+.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide has a molecular weight of 446.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide is sourced from PubChem (CID 39708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).