tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H35N3O4 — CID 151635163

About tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 151635163) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 151635163
• Molecular Formula: C34H35N3O4
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.26
• IUPAC Name: tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2ccc(N3C(=O)C(C)=C(C)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H35N3O4/c1-7-10-30-35-28-18-17-25(37-31(38)21(2)22(3)32(37)39)19-29(28)36(30)20-23-13-15-24(16-14-23)26-11-8-9-12-27(26)33(40)41-34(4,5)6/h8-9,11-19H,7,10,20H2,1-6H3
• InChIKey: QRIOQXQLEKGTHF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 151635163) is tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(N3C(=O)C(C)=C(C)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is QRIOQXQLEKGTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-7-10-30-35-28-18-17-25(37-31(38)21(2)22(3)32(37)39)19-29(28)36(30)20-23-13-15-24(16-14-23)26-11-8-9-12-27(26)33(40)41-34(4,5)6/h8-9,11-19H,7,10,20H2,1-6H3.

What are the key properties of tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 549.67 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 151635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).