6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole

C26H28N2O — CID 141037240

IUPAC6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
SMILESCCCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H28N2O/c1-3-4-5-9-17-29-23-15-16-24-25(19-23)28(22-13-7-6-8-14-22)26(27-24)21-12-10-11-20(2)18-21/h6-8,10-16,18-19H,3-5,9,17H2,1-2H3
InChIKeyWTRPDDMMEPZSBY-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.96
Rot. Bonds8

About 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole

6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole (PubChem CID 141037240) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
PubChem CID141037240
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
SMILESCCCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H28N2O/c1-3-4-5-9-17-29-23-15-16-24-25(19-23)28(22-13-7-6-8-14-22)26(27-24)21-12-10-11-20(2)18-21/h6-8,10-16,18-19H,3-5,9,17H2,1-2H3
InChIKeyWTRPDDMMEPZSBY-UHFFFAOYSA-N
XLogP6.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.96
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

6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
2-[4-[6-[2-(diethylamino)ethoxy]-1-phenylbenzimidazol-2-yl]phenoxy]-N,N-diethylethanamine
CID 11799561
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
CID 10142261
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790

Frequently Asked Questions

What is the IUPAC name of 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole?
The IUPAC name of 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole (CID 141037240) is 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole.
What is the SMILES notation for 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole?
The canonical SMILES for 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole is CCCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1.
What is the InChIKey of 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole?
The InChIKey is WTRPDDMMEPZSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-3-4-5-9-17-29-23-15-16-24-25(19-23)28(22-13-7-6-8-14-22)26(27-24)21-12-10-11-20(2)18-21/h6-8,10-16,18-19H,3-5,9,17H2,1-2H3.
What are the key properties of 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole?
6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole has a molecular weight of 384.52 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole is sourced from PubChem (CID 141037240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).