3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C24H20N2O5 — CID 22596780

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H20N2O5/c1-2-31-24-25-20-9-5-8-19(23(29)30)21(20)26(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22(27)28/h3-13H,2,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyIKJPRKDLEHDLMQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.55
Rot. Bonds7

About 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 22596780) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
PubChem CID22596780
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H20N2O5/c1-2-31-24-25-20-9-5-8-19(23(29)30)21(20)26(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22(27)28/h3-13H,2,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyIKJPRKDLEHDLMQ-UHFFFAOYSA-N
XLogP4.55
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 22596780) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The InChIKey is IKJPRKDLEHDLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-2-31-24-25-20-9-5-8-19(23(29)30)21(20)26(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22(27)28/h3-13H,2,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 22596780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).