tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate

C26H32N2O9 — CID 59138486

About tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate (PubChem CID 59138486) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate
• PubChem CID: 59138486
• Molecular Formula: C26H32N2O9
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate
• SMILES: COc1cc(C(=O)c2c(NCCNC(=O)OC(C)(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC
• InChI: InChI=1S/C26H32N2O9/c1-26(2,3)37-25(31)28-11-10-27-24-19(15-8-9-16(32-4)21(30)22(15)36-24)20(29)14-12-17(33-5)23(35-7)18(13-14)34-6/h8-9,12-13,27,30H,10-11H2,1-7H3,(H,28,31)
• InChIKey: QCLDVRGOALYBJM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 137.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate (CID 59138486) is tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate is COc1cc(C(=O)c2c(NCCNC(=O)OC(C)(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC.

What is the InChIKey of tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate?

The InChIKey is QCLDVRGOALYBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-26(2,3)37-25(31)28-11-10-27-24-19(15-8-9-16(32-4)21(30)22(15)36-24)20(29)14-12-17(33-5)23(35-7)18(13-14)34-6/h8-9,12-13,27,30H,10-11H2,1-7H3,(H,28,31).

What are the key properties of tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate has a molecular weight of 516.55 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 59138486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).