1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

C29H34N2O4 — CID 17001614

IUPAC1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C29H34N2O4/c1-20(2)22-12-6-9-15-25(22)35-17-11-10-16-31-24-14-8-7-13-23(24)30-29(31)21-18-26(32-3)28(34-5)27(19-21)33-4/h6-9,12-15,18-20H,10-11,16-17H2,1-5H3
InChIKeyYKAGSQGECKEUGR-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.71
Rot. Bonds11

About 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 17001614) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID17001614
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C29H34N2O4/c1-20(2)22-12-6-9-15-25(22)35-17-11-10-16-31-24-14-8-7-13-23(24)30-29(31)21-18-26(32-3)28(34-5)27(19-21)33-4/h6-9,12-15,18-20H,10-11,16-17H2,1-5H3
InChIKeyYKAGSQGECKEUGR-UHFFFAOYSA-N
XLogP6.71
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001619
2-(4-fluorophenyl)-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 19243170
2-(3-methylphenyl)-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 17000802
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-benzhydryl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16987294
1-[3-(2-methoxyphenoxy)propyl]-2-phenylbenzimidazole
CID 17000531
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16995610
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 17001614) is 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2C(C)C)cc(OC)c1OC.
What is the InChIKey of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is YKAGSQGECKEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20(2)22-12-6-9-15-25(22)35-17-11-10-16-31-24-14-8-7-13-23(24)30-29(31)21-18-26(32-3)28(34-5)27(19-21)33-4/h6-9,12-15,18-20H,10-11,16-17H2,1-5H3.
What are the key properties of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 474.60 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 17001614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).