2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid

C35H25NO5 — CID 10626244

IUPAC2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C35H25NO5/c37-30-19-18-25(21-29(30)36-34(38)26-10-4-5-11-27(26)35(39)40)23-14-16-24(17-15-23)33-28-12-6-7-13-31(28)41-32(33)20-22-8-2-1-3-9-22/h1-19,21,37H,20H2,(H,36,38)(H,39,40)
InChIKeyCYTWCLJZNYAHRM-UHFFFAOYSA-N
MW539.59 g/mol
LogP8.01
Rot. Bonds7

About 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid

2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid (PubChem CID 10626244) has the molecular formula C35H25NO5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid
PubChem CID10626244
Molecular FormulaC35H25NO5
Molecular Weight539.59 g/mol
Exact Mass539.17
IUPAC Name2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C35H25NO5/c37-30-19-18-25(21-29(30)36-34(38)26-10-4-5-11-27(26)35(39)40)23-14-16-24(17-15-23)33-28-12-6-7-13-31(28)41-32(33)20-22-8-2-1-3-9-22/h1-19,21,37H,20H2,(H,36,38)(H,39,40)
InChIKeyCYTWCLJZNYAHRM-UHFFFAOYSA-N
XLogP8.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid 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 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid (CID 10626244) is 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O.
What is the InChIKey of 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The InChIKey is CYTWCLJZNYAHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25NO5/c37-30-19-18-25(21-29(30)36-34(38)26-10-4-5-11-27(26)35(39)40)23-14-16-24(17-15-23)33-28-12-6-7-13-31(28)41-32(33)20-22-8-2-1-3-9-22/h1-19,21,37H,20H2,(H,36,38)(H,39,40).
What are the key properties of 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid has a molecular weight of 539.59 g/mol, XLogP of 8.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10626244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).