methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate

C27H28N2O3 — CID 10202839

IUPACmethyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
SMILESCOC(=O)CCCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3/c1-31-26(30)16-10-2-3-11-19-32-23-17-18-24-25(20-23)29(22-14-8-5-9-15-22)27(28-24)21-12-6-4-7-13-21/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3
InChIKeyGDBVEWZRSDIRMT-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.19
Rot. Bonds10

About methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate

methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate (PubChem CID 10202839) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate.

Molecular Properties

Compound Namemethyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
PubChem CID10202839
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
SMILESCOC(=O)CCCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3/c1-31-26(30)16-10-2-3-11-19-32-23-17-18-24-25(20-23)29(22-14-8-5-9-15-22)27(28-24)21-12-6-4-7-13-21/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3
InChIKeyGDBVEWZRSDIRMT-UHFFFAOYSA-N
XLogP6.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.19
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 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate?
The IUPAC name of methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate (CID 10202839) is methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate.
What is the SMILES notation for methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate?
The canonical SMILES for methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate is COC(=O)CCCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1.
What is the InChIKey of methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate?
The InChIKey is GDBVEWZRSDIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-26(30)16-10-2-3-11-19-32-23-17-18-24-25(20-23)29(22-14-8-5-9-15-22)27(28-24)21-12-6-4-7-13-21/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3.
What are the key properties of methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate?
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate has a molecular weight of 428.53 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate is sourced from PubChem (CID 10202839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).