(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone

C28H23NO4 — CID 155927268

IUPAC(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H23NO4/c1-3-4-5-26-27(24-18-23(29(31)32)16-17-25(24)33-26)28(30)22-14-12-21(13-15-22)11-10-20-8-6-19(2)7-9-20/h6-9,12-18H,3-5H2,1-2H3
InChIKeyWZCIKARGZJJRSV-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.62
Rot. Bonds6

About (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone (PubChem CID 155927268) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
PubChem CID155927268
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H23NO4/c1-3-4-5-26-27(24-18-23(29(31)32)16-17-25(24)33-26)28(30)22-14-12-21(13-15-22)11-10-20-8-6-19(2)7-9-20/h6-9,12-18H,3-5H2,1-2H3
InChIKeyWZCIKARGZJJRSV-UHFFFAOYSA-N
XLogP6.62
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
[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-diethoxypropoxy)phenyl]methanone
CID 71498257
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
(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
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride
CID 158008974
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone?
The IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone (CID 155927268) is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone?
The InChIKey is WZCIKARGZJJRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c1-3-4-5-26-27(24-18-23(29(31)32)16-17-25(24)33-26)28(30)22-14-12-21(13-15-22)11-10-20-8-6-19(2)7-9-20/h6-9,12-18H,3-5H2,1-2H3.
What are the key properties of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone?
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone has a molecular weight of 437.50 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 155927268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).