2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole

C26H27BrN2O — CID 18879111

IUPAC2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCn2c(-c3cccc(Br)c3)nc3ccccc32)c1
InChIInChI=1S/C26H27BrN2O/c1-18(2)22-13-12-19(3)16-25(22)30-15-7-14-29-24-11-5-4-10-23(24)28-26(29)20-8-6-9-21(27)17-20/h4-6,8-13,16-18H,7,14-15H2,1-3H3
InChIKeyKATOROLCUNLBJD-UHFFFAOYSA-N
MW463.42 g/mol
LogP7.37
Rot. Bonds7

About 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole

2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 18879111) has the molecular formula C26H27BrN2O and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID18879111
Molecular FormulaC26H27BrN2O
Molecular Weight463.42 g/mol
Exact Mass462.13
IUPAC Name2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCn2c(-c3cccc(Br)c3)nc3ccccc32)c1
InChIInChI=1S/C26H27BrN2O/c1-18(2)22-13-12-19(3)16-25(22)30-15-7-14-29-24-11-5-4-10-23(24)28-26(29)20-8-6-9-21(27)17-20/h4-6,8-13,16-18H,7,14-15H2,1-3H3
InChIKeyKATOROLCUNLBJD-UHFFFAOYSA-N
XLogP7.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
2-(3-methylphenyl)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 17000779
2-(3-methylphenyl)-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 17000802
2-(3-bromophenyl)-1-[3-(2-methoxyphenoxy)propyl]benzimidazole
CID 17001877
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010327
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 92716850
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
2-(furan-2-yl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879439
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole (CID 18879111) is 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole is Cc1ccc(C(C)C)c(OCCCn2c(-c3cccc(Br)c3)nc3ccccc32)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is KATOROLCUNLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O/c1-18(2)22-13-12-19(3)16-25(22)30-15-7-14-29-24-11-5-4-10-23(24)28-26(29)20-8-6-9-21(27)17-20/h4-6,8-13,16-18H,7,14-15H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole?
2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 463.42 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18879111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).