[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate

C41H46N2O8 — CID 58545994

About [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate

[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (PubChem CID 58545994) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
• PubChem CID: 58545994
• Molecular Formula: C41H46N2O8
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.33
• IUPAC Name: [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)Cc4ccc(OC)cc4)c3)C(C)=O)cc2OC)cc1
• InChI: InChI=1S/C41H46N2O8/c1-5-6-7-8-9-23-50-35-20-16-31(17-21-35)41(47)51-37-22-15-30(25-38(37)49-4)24-36(28(2)44)43-40(46)32-11-10-12-33(27-32)42-39(45)26-29-13-18-34(48-3)19-14-29/h10-22,25,27,36H,5-9,23-24,26H2,1-4H3,(H,42,45)(H,43,46)
• InChIKey: DYYPSIASHXSAOG-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	7.38
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 [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?

The IUPAC name of [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (CID 58545994) is [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.

What is the SMILES notation for [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?

The canonical SMILES for [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)Cc4ccc(OC)cc4)c3)C(C)=O)cc2OC)cc1.

What is the InChIKey of [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?

The InChIKey is DYYPSIASHXSAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8/c1-5-6-7-8-9-23-50-35-20-16-31(17-21-35)41(47)51-37-22-15-30(25-38(37)49-4)24-36(28(2)44)43-40(46)32-11-10-12-33(27-32)42-39(45)26-29-13-18-34(48-3)19-14-29/h10-22,25,27,36H,5-9,23-24,26H2,1-4H3,(H,42,45)(H,43,46).

What are the key properties of [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?

[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate has a molecular weight of 694.83 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).