2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole

C24H21N3O4 — CID 1364854

IUPAC2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-15-9-11-18(27(28)29)14-19(15)23-22(16-7-5-4-6-8-16)25-24(26-23)17-10-12-20(30-2)21(13-17)31-3/h4-14H,1-3H3,(H,25,26)
InChIKeyGXTKJIKDRWVCSN-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.64
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole

2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole (PubChem CID 1364854) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
PubChem CID1364854
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-15-9-11-18(27(28)29)14-19(15)23-22(16-7-5-4-6-8-16)25-24(26-23)17-10-12-20(30-2)21(13-17)31-3/h4-14H,1-3H3,(H,25,26)
InChIKeyGXTKJIKDRWVCSN-UHFFFAOYSA-N
XLogP5.64
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'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 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole (CID 1364854) is 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole is COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The InChIKey is GXTKJIKDRWVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-9-11-18(27(28)29)14-19(15)23-22(16-7-5-4-6-8-16)25-24(26-23)17-10-12-20(30-2)21(13-17)31-3/h4-14H,1-3H3,(H,25,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole has a molecular weight of 415.45 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole is sourced from PubChem (CID 1364854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).