2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid

C36H27FN2O5 — CID 11342291

IUPAC2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C36H27FN2O5/c37-28-12-7-13-32-35(28)34(33(44-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(31(22-27)39(42)43)38-30(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,30,38H,20-21H2,(H,40,41)
InChIKeyCTHQHLFBRGKYCW-UHFFFAOYSA-N
MW586.62 g/mol
LogP8.51
Rot. Bonds10

About 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid

2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (PubChem CID 11342291) has the molecular formula C36H27FN2O5 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
PubChem CID11342291
Molecular FormulaC36H27FN2O5
Molecular Weight586.62 g/mol
Exact Mass586.19
IUPAC Name2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C36H27FN2O5/c37-28-12-7-13-32-35(28)34(33(44-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(31(22-27)39(42)43)38-30(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,30,38H,20-21H2,(H,40,41)
InChIKeyCTHQHLFBRGKYCW-UHFFFAOYSA-N
XLogP8.51
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 58.51
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (CID 11342291) is 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The InChIKey is CTHQHLFBRGKYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN2O5/c37-28-12-7-13-32-35(28)34(33(44-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(31(22-27)39(42)43)38-30(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,30,38H,20-21H2,(H,40,41).
What are the key properties of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid has a molecular weight of 586.62 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is sourced from PubChem (CID 11342291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).