methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate

C20H23N2O5P — CID 155195344

IUPACmethyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C20H23N2O5P/c1-4-26-28(24,27-5-2)17-9-6-15(7-10-17)13-22-14-21-18-11-8-16(12-19(18)22)20(23)25-3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyMAEOKMRNUSOGDX-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.76
Rot. Bonds8

About methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate

methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 155195344) has the molecular formula C20H23N2O5P and a molecular weight of 402.39 g/mol. Its IUPAC name is methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
PubChem CID155195344
Molecular FormulaC20H23N2O5P
Molecular Weight402.39 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C20H23N2O5P/c1-4-26-28(24,27-5-2)17-9-6-15(7-10-17)13-22-14-21-18-11-8-16(12-19(18)22)20(23)25-3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyMAEOKMRNUSOGDX-UHFFFAOYSA-N
XLogP3.76
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate (CID 155195344) is methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate is CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)OC)cc32)cc1.
What is the InChIKey of methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is MAEOKMRNUSOGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O5P/c1-4-26-28(24,27-5-2)17-9-6-15(7-10-17)13-22-14-21-18-11-8-16(12-19(18)22)20(23)25-3/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate?
methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 402.39 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155195344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).