4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline

C36H29FN2O3 — CID 141104654

IUPAC4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)ccc1NCCCc1ccccc1
InChIInChI=1S/C36H29FN2O3/c37-30-14-7-15-33-36(30)35(34(42-33)23-26-11-5-2-6-12-26)28-18-16-27(17-19-28)29-20-21-31(32(24-29)39(40)41)38-22-8-13-25-9-3-1-4-10-25/h1-7,9-12,14-21,24,38H,8,13,22-23H2
InChIKeyYIYJHDXQPUNIQK-UHFFFAOYSA-N
MW556.64 g/mol
LogP9.45
Rot. Bonds10

About 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline

4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline (PubChem CID 141104654) has the molecular formula C36H29FN2O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline
PubChem CID141104654
Molecular FormulaC36H29FN2O3
Molecular Weight556.64 g/mol
Exact Mass556.22
IUPAC Name4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)ccc1NCCCc1ccccc1
InChIInChI=1S/C36H29FN2O3/c37-30-14-7-15-33-36(30)35(34(42-33)23-26-11-5-2-6-12-26)28-18-16-27(17-19-28)29-20-21-31(32(24-29)39(40)41)38-22-8-13-25-9-3-1-4-10-25/h1-7,9-12,14-21,24,38H,8,13,22-23H2
InChIKeyYIYJHDXQPUNIQK-UHFFFAOYSA-N
XLogP9.45
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline 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-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline?
The IUPAC name of 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline (CID 141104654) is 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline?
The canonical SMILES for 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline is O=[N+]([O-])c1cc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)ccc1NCCCc1ccccc1.
What is the InChIKey of 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline?
The InChIKey is YIYJHDXQPUNIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN2O3/c37-30-14-7-15-33-36(30)35(34(42-33)23-26-11-5-2-6-12-26)28-18-16-27(17-19-28)29-20-21-31(32(24-29)39(40)41)38-22-8-13-25-9-3-1-4-10-25/h1-7,9-12,14-21,24,38H,8,13,22-23H2.
What are the key properties of 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline?
4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline has a molecular weight of 556.64 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitro-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 141104654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).