methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

C28H30N2O3 — CID 10297155

IUPACmethyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C28H30N2O3/c1-20-13-14-23(18-21(20)2)30-26-19-24(33-17-9-5-8-12-27(31)32-3)15-16-25(26)29-28(30)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19H,5,8-9,12,17H2,1-3H3
InChIKeyRFNXOSMCFKSBMU-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.42
Rot. Bonds9

About methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10297155) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10297155
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C28H30N2O3/c1-20-13-14-23(18-21(20)2)30-26-19-24(33-17-9-5-8-12-27(31)32-3)15-16-25(26)29-28(30)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19H,5,8-9,12,17H2,1-3H3
InChIKeyRFNXOSMCFKSBMU-UHFFFAOYSA-N
XLogP6.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.42
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-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10297155) is methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc(C)c(C)c3)c2c1.
What is the InChIKey of methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is RFNXOSMCFKSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-13-14-23(18-21(20)2)30-26-19-24(33-17-9-5-8-12-27(31)32-3)15-16-25(26)29-28(30)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19H,5,8-9,12,17H2,1-3H3.
What are the key properties of methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 442.56 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10297155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).