[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate

C40H32N6O10 — CID 59449363

About [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate

[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (PubChem CID 59449363) has the molecular formula C40H32N6O10 and a molecular weight of 756.73 g/mol. Its IUPAC name is [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
• PubChem CID: 59449363
• Molecular Formula: C40H32N6O10
• Molecular Weight: 756.73 g/mol
• Exact Mass: 756.22
• IUPAC Name: [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
• SMILES: CCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc21
• InChI: InChI=1S/C40H32N6O10/c1-5-43-33-18-16-27(53-3)19-32(33)42-38(43)30-22-35(55-39(47)23-7-11-25(12-8-23)45(49)50)29(37-41-31-17-15-28(54-4)20-34(31)44(37)6-2)21-36(30)56-40(48)24-9-13-26(14-10-24)46(51)52/h7-22H,5-6H2,1-4H3
• InChIKey: XSNLTUGTSLPSEI-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 192.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?

The IUPAC name of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (CID 59449363) is [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.

What is the SMILES notation for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?

The canonical SMILES for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is CCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc21.

What is the InChIKey of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?

The InChIKey is XSNLTUGTSLPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O10/c1-5-43-33-18-16-27(53-3)19-32(33)42-38(43)30-22-35(55-39(47)23-7-11-25(12-8-23)45(49)50)29(37-41-31-17-15-28(54-4)20-34(31)44(37)6-2)21-36(30)56-40(48)24-9-13-26(14-10-24)46(51)52/h7-22H,5-6H2,1-4H3.

What are the key properties of [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?

[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate has a molecular weight of 756.73 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 59449363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).