methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

C27H29N3O5Si — CID 87272387

IUPACmethyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C27H29N3O5Si/c1-33-27(32)21-15-23-24(16-25(21)35-20-10-8-19(17-31)9-11-20)30(18-34-13-14-36(2,3)4)26(29-23)22-7-5-6-12-28-22/h5-12,15-17H,13-14,18H2,1-4H3
InChIKeyPKACXECIJHAYTR-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.80
Rot. Bonds10

About methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (PubChem CID 87272387) has the molecular formula C27H29N3O5Si and a molecular weight of 503.63 g/mol. Its IUPAC name is methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
PubChem CID87272387
Molecular FormulaC27H29N3O5Si
Molecular Weight503.63 g/mol
Exact Mass503.19
IUPAC Namemethyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C27H29N3O5Si/c1-33-27(32)21-15-23-24(16-25(21)35-20-10-8-19(17-31)9-11-20)30(18-34-13-14-36(2,3)4)26(29-23)22-7-5-6-12-28-22/h5-12,15-17H,13-14,18H2,1-4H3
InChIKeyPKACXECIJHAYTR-UHFFFAOYSA-N
XLogP5.80
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate 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 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (CID 87272387) is methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is COC(=O)c1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(C=O)cc1.
What is the InChIKey of methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is PKACXECIJHAYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5Si/c1-33-27(32)21-15-23-24(16-25(21)35-20-10-8-19(17-31)9-11-20)30(18-34-13-14-36(2,3)4)26(29-23)22-7-5-6-12-28-22/h5-12,15-17H,13-14,18H2,1-4H3.
What are the key properties of methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 87272387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).