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

C27H28N2O3 — CID 10296194

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

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

methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10296194) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10296194
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C)c3)c2c1
InChIInChI=1S/C27H28N2O3/c1-20-10-9-13-22(18-20)29-25-19-23(32-17-8-4-7-14-26(30)31-2)15-16-24(25)28-27(29)21-11-5-3-6-12-21/h3,5-6,9-13,15-16,18-19H,4,7-8,14,17H2,1-2H3
InChIKeyBDCORTVVZFGUPQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10296194) is methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C)c3)c2c1.
What is the InChIKey of methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is BDCORTVVZFGUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-20-10-9-13-22(18-20)29-25-19-23(32-17-8-4-7-14-26(30)31-2)15-16-24(25)28-27(29)21-11-5-3-6-12-21/h3,5-6,9-13,15-16,18-19H,4,7-8,14,17H2,1-2H3.
What are the key properties of methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3-methylphenyl)-2-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-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10296194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).