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

C35H31Cl6N3O6 — CID 87883333

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

[2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 87883333) has the molecular formula C35H31Cl6N3O6 and a molecular weight of 802.37 g/mol. Its IUPAC name is [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate
• PubChem CID: 87883333
• Molecular Formula: C35H31Cl6N3O6
• Molecular Weight: 802.37 g/mol
• Exact Mass: 799.03
• IUPAC Name: [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate
• SMILES: CCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(Cl)cc(NCC)c4)c(Cl)c3)cc2Cl)c1
• InChI: InChI=1S/C35H31Cl6N3O6/c1-3-42-25-7-20(5-23(36)14-25)17-48-33-27(38)9-19(10-28(33)39)11-31(45)50-32(46)16-44-35(47)22-12-29(40)34(30(41)13-22)49-18-21-6-24(37)15-26(8-21)43-4-2/h5-10,12-15,42-43H,3-4,11,16-18H2,1-2H3,(H,44,47)
• InChIKey: SXJMKZDLYZWMNT-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.37
LogP ≤ 5	9.67
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-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate?

The IUPAC name of [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate (CID 87883333) is [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate.

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

The canonical SMILES for [2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate is CCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cc(Cl)cc(NCC)c4)c(Cl)c3)cc2Cl)c1.

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

The InChIKey is SXJMKZDLYZWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl6N3O6/c1-3-42-25-7-20(5-23(36)14-25)17-48-33-27(38)9-19(10-28(33)39)11-31(45)50-32(46)16-44-35(47)22-12-29(40)34(30(41)13-22)49-18-21-6-24(37)15-26(8-21)43-4-2/h5-10,12-15,42-43H,3-4,11,16-18H2,1-2H3,(H,44,47).

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

[2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 802.37 g/mol, XLogP of 9.67, 15 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-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 87883333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).