ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate

C25H24N2O3 — CID 15296815

IUPACethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H24N2O3/c1-2-29-24(28)14-9-17-30-21-15-16-22-23(18-21)27(20-12-7-4-8-13-20)25(26-22)19-10-5-3-6-11-19/h3-8,10-13,15-16,18H,2,9,14,17H2,1H3
InChIKeyJCCIXIBHAPLZRY-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.41
Rot. Bonds8

About ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate

ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate (PubChem CID 15296815) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
PubChem CID15296815
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H24N2O3/c1-2-29-24(28)14-9-17-30-21-15-16-22-23(18-21)27(20-12-7-4-8-13-20)25(26-22)19-10-5-3-6-11-19/h3-8,10-13,15-16,18H,2,9,14,17H2,1H3
InChIKeyJCCIXIBHAPLZRY-UHFFFAOYSA-N
XLogP5.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.41
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 ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate?
The IUPAC name of ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate (CID 15296815) is ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate.
What is the SMILES notation for ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate?
The canonical SMILES for ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate is CCOC(=O)CCCOc1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1.
What is the InChIKey of ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate?
The InChIKey is JCCIXIBHAPLZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-29-24(28)14-9-17-30-21-15-16-22-23(18-21)27(20-12-7-4-8-13-20)25(26-22)19-10-5-3-6-11-19/h3-8,10-13,15-16,18H,2,9,14,17H2,1H3.
What are the key properties of ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate?
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate has a molecular weight of 400.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate is sourced from PubChem (CID 15296815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).