methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate

C36H30N2O4 — CID 3008663

IUPACmethyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)n2Cc1ccccc1
InChIInChI=1S/C36H30N2O4/c1-40-36(39)30-17-19-32-31(21-30)37-35(38(32)23-26-11-5-2-6-12-26)29-18-20-33(41-24-27-13-7-3-8-14-27)34(22-29)42-25-28-15-9-4-10-16-28/h2-22H,23-25H2,1H3
InChIKeyYESYCRTUAPGHOK-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.70
Rot. Bonds10

About methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate

methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate (PubChem CID 3008663) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate
PubChem CID3008663
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Namemethyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)n2Cc1ccccc1
InChIInChI=1S/C36H30N2O4/c1-40-36(39)30-17-19-32-31(21-30)37-35(38(32)23-26-11-5-2-6-12-26)29-18-20-33(41-24-27-13-7-3-8-14-27)34(22-29)42-25-28-15-9-4-10-16-28/h2-22H,23-25H2,1H3
InChIKeyYESYCRTUAPGHOK-UHFFFAOYSA-N
XLogP7.70
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate (CID 3008663) is methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate?
The InChIKey is YESYCRTUAPGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-40-36(39)30-17-19-32-31(21-30)37-35(38(32)23-26-11-5-2-6-12-26)29-18-20-33(41-24-27-13-7-3-8-14-27)34(22-29)42-25-28-15-9-4-10-16-28/h2-22H,23-25H2,1H3.
What are the key properties of methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate?
methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-[3,4-bis(phenylmethoxy)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 3008663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).