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

C30H27NO4 — CID 155927390

IUPAC(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C30H27NO4/c1-3-5-7-28-29(26-20-25(31(33)34)18-19-27(26)35-28)30(32)24-16-14-23(15-17-24)13-12-22-10-8-21(6-4-2)9-11-22/h8-11,14-20H,3-7H2,1-2H3
InChIKeySGDSIYFVGNIMMZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP7.27
Rot. Bonds8

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

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone (PubChem CID 155927390) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
PubChem CID155927390
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C30H27NO4/c1-3-5-7-28-29(26-20-25(31(33)34)18-19-27(26)35-28)30(32)24-16-14-23(15-17-24)13-12-22-10-8-21(6-4-2)9-11-22/h8-11,14-20H,3-7H2,1-2H3
InChIKeySGDSIYFVGNIMMZ-UHFFFAOYSA-N
XLogP7.27
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 57.27
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-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-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-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
CID 10231245
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 141423333
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
(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
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone?
The IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone (CID 155927390) is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone?
The InChIKey is SGDSIYFVGNIMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-3-5-7-28-29(26-20-25(31(33)34)18-19-27(26)35-28)30(32)24-16-14-23(15-17-24)13-12-22-10-8-21(6-4-2)9-11-22/h8-11,14-20H,3-7H2,1-2H3.
What are the key properties of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone?
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone has a molecular weight of 465.55 g/mol, XLogP of 7.27, 8 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-propylphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 155927390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).