2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid

C18H18N2O5 — CID 5048894

IUPAC2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid
SMILESCOc1cc(-n2c(C)nc3cc(C(=O)O)ccc32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-10-19-13-7-11(18(21)22)5-6-14(13)20(10)12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9H,1-4H3,(H,21,22)
InChIKeyRBZOCMDZFLQPML-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.06
Rot. Bonds5

About 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid

2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid (PubChem CID 5048894) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid
PubChem CID5048894
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid
SMILESCOc1cc(-n2c(C)nc3cc(C(=O)O)ccc32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-10-19-13-7-11(18(21)22)5-6-14(13)20(10)12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9H,1-4H3,(H,21,22)
InChIKeyRBZOCMDZFLQPML-UHFFFAOYSA-N
XLogP3.06
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid (CID 5048894) is 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid is COc1cc(-n2c(C)nc3cc(C(=O)O)ccc32)cc(OC)c1OC.
What is the InChIKey of 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is RBZOCMDZFLQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-10-19-13-7-11(18(21)22)5-6-14(13)20(10)12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9H,1-4H3,(H,21,22).
What are the key properties of 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid?
2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5048894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).