1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone

C16H13NO5 — CID 33494891

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H13NO5/c18-15(11-1-6-16-12(9-11)7-8-21-16)10-22-14-4-2-13(3-5-14)17(19)20/h1-6,9H,7-8,10H2
InChIKeyZGZJBNWQMOTFSI-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.79
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone (PubChem CID 33494891) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone
PubChem CID33494891
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H13NO5/c18-15(11-1-6-16-12(9-11)7-8-21-16)10-22-14-4-2-13(3-5-14)17(19)20/h1-6,9H,7-8,10H2
InChIKeyZGZJBNWQMOTFSI-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-cyclopentyl-4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]benzamide
CID 60608783
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 35460918
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 17495476
[4-[2-(4-nitrophenoxy)acetyl]phenyl]urea
CID 32580686
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
5-chloro-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]benzamide
CID 17497933
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
CID 60623975
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone (CID 33494891) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone?
The InChIKey is ZGZJBNWQMOTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(11-1-6-16-12(9-11)7-8-21-16)10-22-14-4-2-13(3-5-14)17(19)20/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone has a molecular weight of 299.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 33494891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).