2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole

C22H19N3O4 — CID 110533146

IUPAC2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H19N3O4/c1-14-3-5-15(6-4-14)13-29-20-10-7-16(11-21(20)28-2)22-23-18-9-8-17(25(26)27)12-19(18)24-22/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyYJTQYGODYWVMBY-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.03
Rot. Bonds6

About 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole

2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole (PubChem CID 110533146) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
PubChem CID110533146
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H19N3O4/c1-14-3-5-15(6-4-14)13-29-20-10-7-16(11-21(20)28-2)22-23-18-9-8-17(25(26)27)12-19(18)24-22/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyYJTQYGODYWVMBY-UHFFFAOYSA-N
XLogP5.03
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5,6-dimethyl-1H-benzimidazole
CID 110534214
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
2-[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-6-methyl-1H-benzimidazole
CID 19224663
2-(3-methoxy-4-phenylmethoxyphenyl)-5-[4-(4-nitrophenyl)phenyl]-4-phenyl-1H-imidazole
CID 4921922
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224643
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole (CID 110533146) is 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole is COc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole?
The InChIKey is YJTQYGODYWVMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-3-5-15(6-4-14)13-29-20-10-7-16(11-21(20)28-2)22-23-18-9-8-17(25(26)27)12-19(18)24-22/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole?
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole has a molecular weight of 389.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 110533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).