(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone

C21H13NO4 — CID 71769376

IUPAC(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C21H13NO4/c23-20(14-10-12-16(13-11-14)22(24)25)19-17-8-4-5-9-18(17)26-21(19)15-6-2-1-3-7-15/h1-13H
InChIKeyPTPSAWSUHNTXFC-UHFFFAOYSA-N
MW343.34 g/mol
LogP5.24
Rot. Bonds4

About (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone

(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone (PubChem CID 71769376) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
PubChem CID71769376
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C21H13NO4/c23-20(14-10-12-16(13-11-14)22(24)25)19-17-8-4-5-9-18(17)26-21(19)15-6-2-1-3-7-15/h1-13H
InChIKeyPTPSAWSUHNTXFC-UHFFFAOYSA-N
XLogP5.24
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.34
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone (CID 71769376) is (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone?
The InChIKey is PTPSAWSUHNTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-20(14-10-12-16(13-11-14)22(24)25)19-17-8-4-5-9-18(17)26-21(19)15-6-2-1-3-7-15/h1-13H.
What are the key properties of (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone?
(4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone has a molecular weight of 343.34 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2-phenyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 71769376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).