1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate

C28H28N2O5 — CID 135313346

IUPAC1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H28N2O5/c1-18-29-25-23(26(31)33-5)15-21(16-24(25)30(18)27(32)35-28(2,3)4)20-11-13-22(14-12-20)34-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3
InChIKeyCOAKGIOIFPUWKC-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.16
Rot. Bonds5

About 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate (PubChem CID 135313346) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
PubChem CID135313346
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H28N2O5/c1-18-29-25-23(26(31)33-5)15-21(16-24(25)30(18)27(32)35-28(2,3)4)20-11-13-22(14-12-20)34-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3
InChIKeyCOAKGIOIFPUWKC-UHFFFAOYSA-N
XLogP6.16
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate (CID 135313346) is 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate is COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate?
The InChIKey is COAKGIOIFPUWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18-29-25-23(26(31)33-5)15-21(16-24(25)30(18)27(32)35-28(2,3)4)20-11-13-22(14-12-20)34-17-19-9-7-6-8-10-19/h6-16H,17H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate has a molecular weight of 472.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate is sourced from PubChem (CID 135313346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).