[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate

C26H23NO7S — CID 71656411

IUPAC[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23NO7S/c1-3-4-5-24-25(22-16-19(27(29)30)10-15-23(22)33-24)26(28)18-8-11-20(12-9-18)34-35(31,32)21-13-6-17(2)7-14-21/h6-16H,3-5H2,1-2H3
InChIKeyQOIRHICKMZKAEF-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.99
Rot. Bonds9

About [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate

[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 71656411) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
PubChem CID71656411
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Name[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23NO7S/c1-3-4-5-24-25(22-16-19(27(29)30)10-15-23(22)33-24)26(28)18-8-11-20(12-9-18)34-35(31,32)21-13-6-17(2)7-14-21/h6-16H,3-5H2,1-2H3
InChIKeyQOIRHICKMZKAEF-UHFFFAOYSA-N
XLogP5.99
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
CID 155927268
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-(3,3-diethoxypropoxy)phenyl]methanone
CID 71498257
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 141423333
methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
CID 10231245
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412

Frequently Asked Questions

What is the IUPAC name of [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate (CID 71656411) is [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is QOIRHICKMZKAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7S/c1-3-4-5-24-25(22-16-19(27(29)30)10-15-23(22)33-24)26(28)18-8-11-20(12-9-18)34-35(31,32)21-13-6-17(2)7-14-21/h6-16H,3-5H2,1-2H3.
What are the key properties of [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate?
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 493.54 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71656411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).