4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid

C38H30O8S — CID 10122282

IUPAC4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(-c2ccccc2)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C38H30O8S/c1-2-3-17-34-35(29-16-10-11-18-33(29)45-34)36(40)26-21-30(24-12-6-4-7-13-24)37(31(22-26)25-14-8-5-9-15-25)46-47(43,44)27-19-20-28(38(41)42)32(39)23-27/h4-16,18-23,39H,2-3,17H2,1H3,(H,41,42)
InChIKeyROWUYPKIXLXIOO-UHFFFAOYSA-N
MW646.72 g/mol
LogP8.51
Rot. Bonds11

About 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid

4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid (PubChem CID 10122282) has the molecular formula C38H30O8S and a molecular weight of 646.72 g/mol. Its IUPAC name is 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid
PubChem CID10122282
Molecular FormulaC38H30O8S
Molecular Weight646.72 g/mol
Exact Mass646.17
IUPAC Name4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(-c2ccccc2)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C38H30O8S/c1-2-3-17-34-35(29-16-10-11-18-33(29)45-34)36(40)26-21-30(24-12-6-4-7-13-24)37(31(22-26)25-14-8-5-9-15-25)46-47(43,44)27-19-20-28(38(41)42)32(39)23-27/h4-16,18-23,39H,2-3,17H2,1H3,(H,41,42)
InChIKeyROWUYPKIXLXIOO-UHFFFAOYSA-N
XLogP8.51
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid 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

sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride
CID 173223483
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
CID 123504444
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
CID 11645865
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
(2-butyl-1-benzofuran-3-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methanone
CID 10199471
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid (CID 10122282) is 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid is CCCCc1oc2ccccc2c1C(=O)c1cc(-c2ccccc2)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(-c2ccccc2)c1.
What is the InChIKey of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid?
The InChIKey is ROWUYPKIXLXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O8S/c1-2-3-17-34-35(29-16-10-11-18-33(29)45-34)36(40)26-21-30(24-12-6-4-7-13-24)37(31(22-26)25-14-8-5-9-15-25)46-47(43,44)27-19-20-28(38(41)42)32(39)23-27/h4-16,18-23,39H,2-3,17H2,1H3,(H,41,42).
What are the key properties of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid?
4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid has a molecular weight of 646.72 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid is sourced from PubChem (CID 10122282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).