[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

C39H44N2O8 — CID 58545604

About [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (PubChem CID 58545604) has the molecular formula C39H44N2O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
• PubChem CID: 58545604
• Molecular Formula: C39H44N2O8
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.31
• IUPAC Name: [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc(C)oc4C)cc3)C(C)=O)cc2OC)cc1
• InChI: InChI=1S/C39H44N2O8/c1-6-7-8-9-10-21-47-32-18-14-30(15-19-32)39(45)49-35-20-11-28(24-36(35)46-5)23-34(26(3)42)41-37(43)29-12-16-31(17-13-29)40-38(44)33-22-25(2)48-27(33)4/h11-20,22,24,34H,6-10,21,23H2,1-5H3,(H,40,44)(H,41,43)
• InChIKey: XSYQTOHOLKKOHO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The IUPAC name of [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (CID 58545604) is [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.

What is the SMILES notation for [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The canonical SMILES for [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc(C)oc4C)cc3)C(C)=O)cc2OC)cc1.

What is the InChIKey of [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The InChIKey is XSYQTOHOLKKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O8/c1-6-7-8-9-10-21-47-32-18-14-30(15-19-32)39(45)49-35-20-11-28(24-36(35)46-5)23-34(26(3)42)41-37(43)29-12-16-31(17-13-29)40-38(44)33-22-25(2)48-27(33)4/h11-20,22,24,34H,6-10,21,23H2,1-5H3,(H,40,44)(H,41,43).

What are the key properties of [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate has a molecular weight of 668.79 g/mol, XLogP of 7.66, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).