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

C36H29FN2O4 — CID 142965211

IUPAC2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1NO
InChIInChI=1S/C36H29FN2O4/c37-28-12-7-13-32-35(28)34(33(43-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(30(22-27)39-42)38-31(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,31,38-39,42H,20-21H2,(H,40,41)
InChIKeyRCHGVXQJBXVRLO-UHFFFAOYSA-N
MW572.64 g/mol
LogP8.41
Rot. Bonds10

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

2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid (PubChem CID 142965211) has the molecular formula C36H29FN2O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid
PubChem CID142965211
Molecular FormulaC36H29FN2O4
Molecular Weight572.64 g/mol
Exact Mass572.21
IUPAC Name2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1NO
InChIInChI=1S/C36H29FN2O4/c37-28-12-7-13-32-35(28)34(33(43-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(30(22-27)39-42)38-31(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,31,38-39,42H,20-21H2,(H,40,41)
InChIKeyRCHGVXQJBXVRLO-UHFFFAOYSA-N
XLogP8.41
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxyamino)anilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid (CID 142965211) is 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1NO.
What is the InChIKey of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid?
The InChIKey is RCHGVXQJBXVRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN2O4/c37-28-12-7-13-32-35(28)34(33(43-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(30(22-27)39-42)38-31(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,31,38-39,42H,20-21H2,(H,40,41).
What are the key properties of 2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid?
2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-(hydroxyamino)anilino]-3-phenylpropanoic acid has a molecular weight of 572.64 g/mol, XLogP of 8.41, 10 rotatable bonds, 4 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-(hydroxyamino)anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 142965211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).