2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole

C21H25N3O5 — CID 110532489

IUPAC2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
SMILESCCCCCCOc1c(OC)cc(-c2nc3ccc(OC)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-4-5-6-7-10-29-20-18(24(25)26)11-14(12-19(20)28-3)21-22-16-9-8-15(27-2)13-17(16)23-21/h8-9,11-13H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyMCMWEBMWMDTJTN-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.11
Rot. Bonds10

About 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole

2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole (PubChem CID 110532489) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
PubChem CID110532489
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
SMILESCCCCCCOc1c(OC)cc(-c2nc3ccc(OC)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-4-5-6-7-10-29-20-18(24(25)26)11-14(12-19(20)28-3)21-22-16-9-8-15(27-2)13-17(16)23-21/h8-9,11-13H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyMCMWEBMWMDTJTN-UHFFFAOYSA-N
XLogP5.11
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
CID 110529978
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole (CID 110532489) is 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole is CCCCCCOc1c(OC)cc(-c2nc3ccc(OC)cc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole?
The InChIKey is MCMWEBMWMDTJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-5-6-7-10-29-20-18(24(25)26)11-14(12-19(20)28-3)21-22-16-9-8-15(27-2)13-17(16)23-21/h8-9,11-13H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole?
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole has a molecular weight of 399.45 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 110532489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).