1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid

C123H128N10O20 — CID 159372999

About 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid

1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 159372999) has the molecular formula C123H128N10O20 and a molecular weight of 2066.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 159372999
• Molecular Formula: C123H128N10O20
• Molecular Weight: 2066.43 g/mol
• Exact Mass: 2064.93
• IUPAC Name: 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
• SMILES: CC.CC.COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(C)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(O)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
• InChI: InChI=1S/C28H28N2O5.C27H26N2O4.C22H24N2O4.C21H22N2O5.C21H16N2O2.2C2H6/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;1-17-28-24-22(25(30)32-5)15-21(16-23(24)29(17)26(31)33-27(2,3)4)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-13-7-9-15(10-8-13)16-11-17(20(25)27-6)19-18(12-16)24(14(2)23-19)21(26)28-22(3,4)5;1-12-22-18-16(19(25)27-5)10-14(13-6-8-15(24)9-7-13)11-17(18)23(12)20(26)28-21(2,3)4;1-13-22-19-12-17(11-18(21(24)25)20(19)23-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14;2*1-2/h6-16H,17H2,1-5H3;6-16H,1-5H3;7-12H,1-6H3;6-11,24H,1-5H3;2-12H,1H3,(H,22,23)(H,24,25);2*1-2H3
• InChIKey: LJYXBCYUCHUXQM-UHFFFAOYSA-N
• XLogP: 28.54
• TPSA: 377.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.43
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 159372999) is 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid is CC.CC.COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(C)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(O)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc2c1nc(C)n2C(=O)OC(C)(C)C.Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)cc2[nH]1.

What is the InChIKey of 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?

The InChIKey is LJYXBCYUCHUXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5.C27H26N2O4.C22H24N2O4.C21H22N2O5.C21H16N2O2.2C2H6/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;1-17-28-24-22(25(30)32-5)15-21(16-23(24)29(17)26(31)33-27(2,3)4)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-13-7-9-15(10-8-13)16-11-17(20(25)27-6)19-18(12-16)24(14(2)23-19)21(26)28-22(3,4)5;1-12-22-18-16(19(25)27-5)10-14(13-6-8-15(24)9-7-13)11-17(18)23(12)20(26)28-21(2,3)4;1-13-22-19-12-17(11-18(21(24)25)20(19)23-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14;2*1-2/h6-16H,17H2,1-5H3;6-16H,1-5H3;7-12H,1-6H3;6-11,24H,1-5H3;2-12H,1H3,(H,22,23)(H,24,25);2*1-2H3.

What are the key properties of 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?

1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 2066.43 g/mol, XLogP of 28.54, 15 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-methyl 6-(4-hydroxyphenyl)-2-methylbenzimidazole-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-methylphenyl)benzimidazole-1,4-dicarboxylate;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-phenylphenyl)benzimidazole-1,4-dicarboxylate;ethane;2-methyl-6-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 159372999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).