ethyl 1,2-diphenylbenzimidazole-5-carboxylate

C22H18N2O2 — CID 90682074

IUPACethyl 1,2-diphenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C22H18N2O2/c1-2-26-22(25)17-13-14-20-19(15-17)23-21(16-9-5-3-6-10-16)24(20)18-11-7-4-8-12-18/h3-15H,2H2,1H3
InChIKeyHHVKENWCQDHVEX-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.87
Rot. Bonds4

About ethyl 1,2-diphenylbenzimidazole-5-carboxylate

ethyl 1,2-diphenylbenzimidazole-5-carboxylate (PubChem CID 90682074) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 1,2-diphenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-diphenylbenzimidazole-5-carboxylate
PubChem CID90682074
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Nameethyl 1,2-diphenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C22H18N2O2/c1-2-26-22(25)17-13-14-20-19(15-17)23-21(16-9-5-3-6-10-16)24(20)18-11-7-4-8-12-18/h3-15H,2H2,1H3
InChIKeyHHVKENWCQDHVEX-UHFFFAOYSA-N
XLogP4.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-diphenylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1,2-diphenylbenzimidazole-5-carboxylate (CID 90682074) is ethyl 1,2-diphenylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1,2-diphenylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1,2-diphenylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of ethyl 1,2-diphenylbenzimidazole-5-carboxylate?
The InChIKey is HHVKENWCQDHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-2-26-22(25)17-13-14-20-19(15-17)23-21(16-9-5-3-6-10-16)24(20)18-11-7-4-8-12-18/h3-15H,2H2,1H3.
What are the key properties of ethyl 1,2-diphenylbenzimidazole-5-carboxylate?
ethyl 1,2-diphenylbenzimidazole-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-diphenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 90682074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).