methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate

C32H34N2O7 — CID 10231245

About methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate

methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate (PubChem CID 10231245) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
• PubChem CID: 10231245
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
• SMILES: CCCCc1oc2ccc(C(=O)OC)cc2c1C(=O)c1ccc(OCCN(C)CCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C32H34N2O7/c1-4-5-6-29-30(27-21-24(32(36)39-3)11-16-28(27)41-29)31(35)23-9-14-26(15-10-23)40-20-19-33(2)18-17-22-7-12-25(13-8-22)34(37)38/h7-16,21H,4-6,17-20H2,1-3H3
• InChIKey: JSMQYKJTPKVISO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 112.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate?

The IUPAC name of methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate (CID 10231245) is methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate.

What is the SMILES notation for methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate?

The canonical SMILES for methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate is CCCCc1oc2ccc(C(=O)OC)cc2c1C(=O)c1ccc(OCCN(C)CCc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate?

The InChIKey is JSMQYKJTPKVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-4-5-6-29-30(27-21-24(32(36)39-3)11-16-28(27)41-29)31(35)23-9-14-26(15-10-23)40-20-19-33(2)18-17-22-7-12-25(13-8-22)34(37)38/h7-16,21H,4-6,17-20H2,1-3H3.

What are the key properties of methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate?

methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate has a molecular weight of 558.63 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 10231245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).