3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate

C32H28N4O4 — CID 157179990

IUPAC3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1
InChIInChI=1S/C17H16N2O2.C15H12N2O2/c1-2-21-17(20)14-8-9-15-16(10-14)19(12-18-15)11-13-6-4-3-5-7-13;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h3-10,12H,2,11H2,1H3;1-8,10H,9H2,(H,18,19)
InChIKeyAOLOAIIMOXQDOV-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.04
Rot. Bonds7

About 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate

3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate (PubChem CID 157179990) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate
PubChem CID157179990
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Name3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1
InChIInChI=1S/C17H16N2O2.C15H12N2O2/c1-2-21-17(20)14-8-9-15-16(10-14)19(12-18-15)11-13-6-4-3-5-7-13;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h3-10,12H,2,11H2,1H3;1-8,10H,9H2,(H,18,19)
InChIKeyAOLOAIIMOXQDOV-UHFFFAOYSA-N
XLogP6.04
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate?
The IUPAC name of 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate (CID 157179990) is 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate.
What is the SMILES notation for 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate?
The canonical SMILES for 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate?
The InChIKey is AOLOAIIMOXQDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C15H12N2O2/c1-2-21-17(20)14-8-9-15-16(10-14)19(12-18-15)11-13-6-4-3-5-7-13;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h3-10,12H,2,11H2,1H3;1-8,10H,9H2,(H,18,19).
What are the key properties of 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate?
3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate is sourced from PubChem (CID 157179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).