[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C18H15NO7 — CID 35460918

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H15NO7/c20-15(12-5-6-16-13(9-12)7-8-24-16)10-26-18(21)11-25-17-4-2-1-3-14(17)19(22)23/h1-6,9H,7-8,10-11H2
InChIKeyLWMCOKAHJODMAA-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.33
Rot. Bonds7

About [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 35460918) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID35460918
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H15NO7/c20-15(12-5-6-16-13(9-12)7-8-24-16)10-26-18(21)11-25-17-4-2-1-3-14(17)19(22)23/h1-6,9H,7-8,10-11H2
InChIKeyLWMCOKAHJODMAA-UHFFFAOYSA-N
XLogP2.33
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 35533335
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone
CID 33494891
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 35477519
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
5-chloro-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]benzamide
CID 17497933
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626542
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 35460918) is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is LWMCOKAHJODMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c20-15(12-5-6-16-13(9-12)7-8-24-16)10-26-18(21)11-25-17-4-2-1-3-14(17)19(22)23/h1-6,9H,7-8,10-11H2.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 357.32 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 35460918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).