(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol

C25H18BrN3O4 — CID 44564620

IUPAC(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol
SMILESCn1cncc1C(O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIInChI=1S/C25H18BrN3O4/c1-28-15-27-14-22(28)25(30,18-7-9-19(26)10-8-18)23-12-17-11-20(29(31)32)13-21(24(17)33-23)16-5-3-2-4-6-16/h2-15,30H,1H3
InChIKeyLGNFVCZRMHOUOL-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.79
Rot. Bonds5

About (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol

(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol (PubChem CID 44564620) has the molecular formula C25H18BrN3O4 and a molecular weight of 504.34 g/mol. Its IUPAC name is (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol.

Molecular Properties

Compound Name(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol
PubChem CID44564620
Molecular FormulaC25H18BrN3O4
Molecular Weight504.34 g/mol
Exact Mass503.05
IUPAC Name(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol
SMILESCn1cncc1C(O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIInChI=1S/C25H18BrN3O4/c1-28-15-27-14-22(28)25(30,18-7-9-19(26)10-8-18)23-12-17-11-20(29(31)32)13-21(24(17)33-23)16-5-3-2-4-6-16/h2-15,30H,1H3
InChIKeyLGNFVCZRMHOUOL-UHFFFAOYSA-N
XLogP5.79
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol?
The IUPAC name of (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol (CID 44564620) is (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol.
What is the SMILES notation for (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol?
The canonical SMILES for (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol is Cn1cncc1C(O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1.
What is the InChIKey of (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol?
The InChIKey is LGNFVCZRMHOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4/c1-28-15-27-14-22(28)25(30,18-7-9-19(26)10-8-18)23-12-17-11-20(29(31)32)13-21(24(17)33-23)16-5-3-2-4-6-16/h2-15,30H,1H3.
What are the key properties of (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol?
(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol has a molecular weight of 504.34 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol is sourced from PubChem (CID 44564620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).