2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole

C24H19N3O5 — CID 1333125

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc2c1OCO2
InChIInChI=1S/C24H19N3O5/c1-14-8-9-17(27(28)29)12-18(14)22-21(15-6-4-3-5-7-15)25-24(26-22)16-10-19(30-2)23-20(11-16)31-13-32-23/h3-12H,13H2,1-2H3,(H,25,26)
InChIKeyNJYQQHVOGKJJLM-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.36
Rot. Bonds5

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole

2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole (PubChem CID 1333125) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
PubChem CID1333125
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc2c1OCO2
InChIInChI=1S/C24H19N3O5/c1-14-8-9-17(27(28)29)12-18(14)22-21(15-6-4-3-5-7-15)25-24(26-22)16-10-19(30-2)23-20(11-16)31-13-32-23/h3-12H,13H2,1-2H3,(H,25,26)
InChIKeyNJYQQHVOGKJJLM-UHFFFAOYSA-N
XLogP5.36
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole (CID 1333125) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole is COc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
The InChIKey is NJYQQHVOGKJJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-14-8-9-17(27(28)29)12-18(14)22-21(15-6-4-3-5-7-15)25-24(26-22)16-10-19(30-2)23-20(11-16)31-13-32-23/h3-12H,13H2,1-2H3,(H,25,26).
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole?
2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole has a molecular weight of 429.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole is sourced from PubChem (CID 1333125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).