[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate

C35H32Br2Cl3FN2O5 — CID 87883418

About [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate

[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate (PubChem CID 87883418) has the molecular formula C35H32Br2Cl3FN2O5 and a molecular weight of 845.81 g/mol. Its IUPAC name is [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
• PubChem CID: 87883418
• Molecular Formula: C35H32Br2Cl3FN2O5
• Molecular Weight: 845.81 g/mol
• Exact Mass: 841.97
• IUPAC Name: [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
• SMILES: CCNc1cccc(COc2c(Br)cc(CC(=O)OC(=O)CCc3cc(Cl)c(OCc4cccc(NCC)c4Cl)c(Cl)c3)cc2Br)c1F
• InChI: InChI=1S/C35H32Br2Cl3FN2O5/c1-3-42-28-9-5-7-22(32(28)40)18-47-35-26(38)15-20(16-27(35)39)11-12-30(44)48-31(45)17-21-13-24(36)34(25(37)14-21)46-19-23-8-6-10-29(33(23)41)43-4-2/h5-10,13-16,42-43H,3-4,11-12,17-19H2,1-2H3
• InChIKey: LMGJJPZWTXBBOB-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.81
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate?

The IUPAC name of [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate (CID 87883418) is [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate.

What is the SMILES notation for [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate?

The canonical SMILES for [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate is CCNc1cccc(COc2c(Br)cc(CC(=O)OC(=O)CCc3cc(Cl)c(OCc4cccc(NCC)c4Cl)c(Cl)c3)cc2Br)c1F.

What is the InChIKey of [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate?

The InChIKey is LMGJJPZWTXBBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Br2Cl3FN2O5/c1-3-42-28-9-5-7-22(32(28)40)18-47-35-26(38)15-20(16-27(35)39)11-12-30(44)48-31(45)17-21-13-24(36)34(25(37)14-21)46-19-23-8-6-10-29(33(23)41)43-4-2/h5-10,13-16,42-43H,3-4,11-12,17-19H2,1-2H3.

What are the key properties of [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate?

[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate has a molecular weight of 845.81 g/mol, XLogP of 10.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 87883418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).