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

C35H27Cl4N5O6 — CID 87883461

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

[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 87883461) has the molecular formula C35H27Cl4N5O6 and a molecular weight of 755.44 g/mol. Its IUPAC name is [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
• PubChem CID: 87883461
• Molecular Formula: C35H27Cl4N5O6
• Molecular Weight: 755.44 g/mol
• Exact Mass: 753.07
• IUPAC Name: [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
• SMILES: CNc1cc(C#N)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(C#N)cc(NC)c4)c(Cl)c3)cc2Cl)c1
• InChI: InChI=1S/C35H27Cl4N5O6/c1-42-25-5-20(14-40)3-22(7-25)17-48-33-27(36)9-19(10-28(33)37)11-31(45)50-32(46)16-44-35(47)24-12-29(38)34(30(39)13-24)49-18-23-4-21(15-41)6-26(8-23)43-2/h3-10,12-13,42-43H,11,16-18H2,1-2H3,(H,44,47)
• InChIKey: YTEKKDASCAWURI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 162.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.44
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate?

The IUPAC name of [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate (CID 87883461) is [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate.

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

The canonical SMILES for [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate is CNc1cc(C#N)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(C#N)cc(NC)c4)c(Cl)c3)cc2Cl)c1.

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

The InChIKey is YTEKKDASCAWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl4N5O6/c1-42-25-5-20(14-40)3-22(7-25)17-48-33-27(36)9-19(10-28(33)37)11-31(45)50-32(46)16-44-35(47)24-12-29(38)34(30(39)13-24)49-18-23-4-21(15-41)6-26(8-23)43-2/h3-10,12-13,42-43H,11,16-18H2,1-2H3,(H,44,47).

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

[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 755.44 g/mol, XLogP of 7.33, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 87883461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).