methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate

C16H12N2O4 — CID 54576001

IUPACmethyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(C=O)c(O)ccc3[nH]2)c1
InChIInChI=1S/C16H12N2O4/c1-22-16(21)10-4-2-3-9(7-10)15-17-12-5-6-13(20)11(8-19)14(12)18-15/h2-8,20H,1H3,(H,17,18)
InChIKeyBIUQCJSEUFUHCC-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.53
Rot. Bonds3

About methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate

methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate (PubChem CID 54576001) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate
PubChem CID54576001
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(C=O)c(O)ccc3[nH]2)c1
InChIInChI=1S/C16H12N2O4/c1-22-16(21)10-4-2-3-9(7-10)15-17-12-5-6-13(20)11(8-19)14(12)18-15/h2-8,20H,1H3,(H,17,18)
InChIKeyBIUQCJSEUFUHCC-UHFFFAOYSA-N
XLogP2.53
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate (CID 54576001) is methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate is COC(=O)c1cccc(-c2nc3c(C=O)c(O)ccc3[nH]2)c1.
What is the InChIKey of methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate?
The InChIKey is BIUQCJSEUFUHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-22-16(21)10-4-2-3-9(7-10)15-17-12-5-6-13(20)11(8-19)14(12)18-15/h2-8,20H,1H3,(H,17,18).
What are the key properties of methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate?
methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate has a molecular weight of 296.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 54576001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).