4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol

C27H19NO4 — CID 10788310

IUPAC4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C27H19NO4/c29-24-15-14-21(17-23(24)28(30)31)19-10-12-20(13-11-19)27-22-8-4-5-9-25(22)32-26(27)16-18-6-2-1-3-7-18/h1-15,17,29H,16H2
InChIKeyFPNXGQCSDBKEOH-UHFFFAOYSA-N
MW421.45 g/mol
LogP6.97
Rot. Bonds5

About 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol

4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol (PubChem CID 10788310) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol
PubChem CID10788310
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C27H19NO4/c29-24-15-14-21(17-23(24)28(30)31)19-10-12-20(13-11-19)27-22-8-4-5-9-25(22)32-26(27)16-18-6-2-1-3-7-18/h1-15,17,29H,16H2
InChIKeyFPNXGQCSDBKEOH-UHFFFAOYSA-N
XLogP6.97
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 56.97
H-Bond Donors ≤ 51
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'}

Analyze 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol 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 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol?
The IUPAC name of 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol (CID 10788310) is 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol.
What is the SMILES notation for 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol?
The canonical SMILES for 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol is O=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O.
What is the InChIKey of 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol?
The InChIKey is FPNXGQCSDBKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4/c29-24-15-14-21(17-23(24)28(30)31)19-10-12-20(13-11-19)27-22-8-4-5-9-25(22)32-26(27)16-18-6-2-1-3-7-18/h1-15,17,29H,16H2.
What are the key properties of 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol?
4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol has a molecular weight of 421.45 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitrophenol is sourced from PubChem (CID 10788310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).