2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran

C21H15NO3 — CID 174494373

IUPAC2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
SMILESCc1cc2cc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)cc2o1
InChIInChI=1S/C21H15NO3/c1-14-11-17-12-19(15-5-3-2-4-6-15)20(13-21(17)25-14)16-7-9-18(10-8-16)22(23)24/h2-13H,1H3
InChIKeySLANXZHOAKRPQG-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.98
Rot. Bonds3

About 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran

2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran (PubChem CID 174494373) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran.

Molecular Properties

Compound Name2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
PubChem CID174494373
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
SMILESCc1cc2cc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)cc2o1
InChIInChI=1S/C21H15NO3/c1-14-11-17-12-19(15-5-3-2-4-6-15)20(13-21(17)25-14)16-7-9-18(10-8-16)22(23)24/h2-13H,1H3
InChIKeySLANXZHOAKRPQG-UHFFFAOYSA-N
XLogP5.98
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
7-methoxy-3-(4-nitrophenyl)chromen-2-imine
CID 53356330
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-[5-(4-nitrophenyl)-2-phenylfuran-3-yl]benzonitrile
CID 53349945
2-(4-nitrophenyl)-1-benzofuran
CID 638459
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
1-methyl-2-nitro-4-phenylbenzene
CID 12909826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran?
The IUPAC name of 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran (CID 174494373) is 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran.
What is the SMILES notation for 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran?
The canonical SMILES for 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran is Cc1cc2cc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)cc2o1.
What is the InChIKey of 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran?
The InChIKey is SLANXZHOAKRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-14-11-17-12-19(15-5-3-2-4-6-15)20(13-21(17)25-14)16-7-9-18(10-8-16)22(23)24/h2-13H,1H3.
What are the key properties of 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran?
2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran has a molecular weight of 329.36 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran is sourced from PubChem (CID 174494373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).