methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate

C29H24N2O3 — CID 3008662

IUPACmethyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1
InChIInChI=1S/C29H24N2O3/c1-33-29(32)24-14-17-27-26(18-24)30-28(31(27)19-21-8-4-2-5-9-21)23-12-15-25(16-13-23)34-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3
InChIKeyNBACVQXHBUPVJK-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.12
Rot. Bonds7

About methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate

methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate (PubChem CID 3008662) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate
PubChem CID3008662
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Namemethyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1
InChIInChI=1S/C29H24N2O3/c1-33-29(32)24-14-17-27-26(18-24)30-28(31(27)19-21-8-4-2-5-9-21)23-12-15-25(16-13-23)34-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3
InChIKeyNBACVQXHBUPVJK-UHFFFAOYSA-N
XLogP6.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate (CID 3008662) is methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?
The InChIKey is NBACVQXHBUPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-33-29(32)24-14-17-27-26(18-24)30-28(31(27)19-21-8-4-2-5-9-21)23-12-15-25(16-13-23)34-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3.
What are the key properties of methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?
methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 3008662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).