methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate

C27H28N2O3 — CID 67366010

IUPACmethyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3/c1-20-10-9-11-21(18-20)27-28-24-16-15-23(32-17-8-4-7-14-26(30)31-2)19-25(24)29(27)22-12-5-3-6-13-22/h3,5-6,9-13,15-16,18-19H,4,7-8,14,17H2,1-2H3
InChIKeyVAAOJEJSCZLPLW-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.11
Rot. Bonds9

About methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 67366010) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID67366010
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3/c1-20-10-9-11-21(18-20)27-28-24-16-15-23(32-17-8-4-7-14-26(30)31-2)19-25(24)29(27)22-12-5-3-6-13-22/h3,5-6,9-13,15-16,18-19H,4,7-8,14,17H2,1-2H3
InChIKeyVAAOJEJSCZLPLW-UHFFFAOYSA-N
XLogP6.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
CID 141037240
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67365288
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 11510345
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087
propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
CID 10142261
6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate (CID 67366010) is methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3cccc(C)c3)n(-c3ccccc3)c2c1.
What is the InChIKey of methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is VAAOJEJSCZLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-20-10-9-11-21(18-20)27-28-24-16-15-23(32-17-8-4-7-14-26(30)31-2)19-25(24)29(27)22-12-5-3-6-13-22/h3,5-6,9-13,15-16,18-19H,4,7-8,14,17H2,1-2H3.
What are the key properties of methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 428.53 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 67366010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).