[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate

C39H41Cl4N3O6 — CID 87883401

About [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate

[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 87883401) has the molecular formula C39H41Cl4N3O6 and a molecular weight of 789.58 g/mol. Its IUPAC name is [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
• PubChem CID: 87883401
• Molecular Formula: C39H41Cl4N3O6
• Molecular Weight: 789.58 g/mol
• Exact Mass: 787.17
• IUPAC Name: [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
• SMILES: CCCNc1cc(C)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(C)cc(NCCC)c4)c(Cl)c3)cc2Cl)c1
• InChI: InChI=1S/C39H41Cl4N3O6/c1-5-7-44-29-11-23(3)9-26(13-29)21-50-37-31(40)15-25(16-32(37)41)17-35(47)52-36(48)20-46-39(49)28-18-33(42)38(34(43)19-28)51-22-27-10-24(4)12-30(14-27)45-8-6-2/h9-16,18-19,44-45H,5-8,17,20-22H2,1-4H3,(H,46,49)
• InChIKey: QDRZNROLBJFNDZ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.58
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate?

The IUPAC name of [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate (CID 87883401) is [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate.

What is the SMILES notation for [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate?

The canonical SMILES for [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate is CCCNc1cc(C)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(C)cc(NCCC)c4)c(Cl)c3)cc2Cl)c1.

What is the InChIKey of [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate?

The InChIKey is QDRZNROLBJFNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl4N3O6/c1-5-7-44-29-11-23(3)9-26(13-29)21-50-37-31(40)15-25(16-32(37)41)17-35(47)52-36(48)20-46-39(49)28-18-33(42)38(34(43)19-28)51-22-27-10-24(4)12-30(14-27)45-8-6-2/h9-16,18-19,44-45H,5-8,17,20-22H2,1-4H3,(H,46,49).

What are the key properties of [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate?

[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 789.58 g/mol, XLogP of 9.76, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 87883401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).