5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole

C24H23N3O6 — CID 110529978

IUPAC5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
SMILESCOc1cc2nc(-c3cc(OC)c(OCc4ccccc4C)c([N+](=O)[O-])c3)[nH]c2cc1OC
InChIInChI=1S/C24H23N3O6/c1-14-7-5-6-8-15(14)13-33-23-19(27(28)29)9-16(10-22(23)32-4)24-25-17-11-20(30-2)21(31-3)12-18(17)26-24/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyCZEPETAFWFBCTK-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.05
Rot. Bonds8

About 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole

5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole (PubChem CID 110529978) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
PubChem CID110529978
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
SMILESCOc1cc2nc(-c3cc(OC)c(OCc4ccccc4C)c([N+](=O)[O-])c3)[nH]c2cc1OC
InChIInChI=1S/C24H23N3O6/c1-14-7-5-6-8-15(14)13-33-23-19(27(28)29)9-16(10-22(23)32-4)24-25-17-11-20(30-2)21(31-3)12-18(17)26-24/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyCZEPETAFWFBCTK-UHFFFAOYSA-N
XLogP5.05
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
CID 110532489
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
methyl 2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866
2-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 153404282
2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole?
The IUPAC name of 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole (CID 110529978) is 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole?
The canonical SMILES for 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole is COc1cc2nc(-c3cc(OC)c(OCc4ccccc4C)c([N+](=O)[O-])c3)[nH]c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole?
The InChIKey is CZEPETAFWFBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14-7-5-6-8-15(14)13-33-23-19(27(28)29)9-16(10-22(23)32-4)24-25-17-11-20(30-2)21(31-3)12-18(17)26-24/h5-12H,13H2,1-4H3,(H,25,26).
What are the key properties of 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole?
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole has a molecular weight of 449.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole is sourced from PubChem (CID 110529978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).