(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone

C17H13NO5 — CID 915309

IUPAC(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13NO5/c1-10-16(14-9-13(22-2)7-8-15(14)23-10)17(19)11-3-5-12(6-4-11)18(20)21/h3-9H,1-2H3
InChIKeyAQRSINBZCFTILL-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.89
Rot. Bonds4

About (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone

(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone (PubChem CID 915309) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
PubChem CID915309
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13NO5/c1-10-16(14-9-13(22-2)7-8-15(14)23-10)17(19)11-3-5-12(6-4-11)18(20)21/h3-9H,1-2H3
InChIKeyAQRSINBZCFTILL-UHFFFAOYSA-N
XLogP3.89
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.89
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'}

Analyze (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone (CID 915309) is (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone is COc1ccc2oc(C)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The InChIKey is AQRSINBZCFTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-16(14-9-13(22-2)7-8-15(14)23-10)17(19)11-3-5-12(6-4-11)18(20)21/h3-9H,1-2H3.
What are the key properties of (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
(5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone has a molecular weight of 311.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 915309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).