[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate

C39H38Br2Cl2F3N3O6 — CID 87883431

About [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate

[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate (PubChem CID 87883431) has the molecular formula C39H38Br2Cl2F3N3O6 and a molecular weight of 932.46 g/mol. Its IUPAC name is [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
• PubChem CID: 87883431
• Molecular Formula: C39H38Br2Cl2F3N3O6
• Molecular Weight: 932.46 g/mol
• Exact Mass: 929.05
• IUPAC Name: [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
• SMILES: Cc1cc(COc2c(Br)cc(CC(=O)OC(=O)CC(=O)Nc3cc(Cl)c(OCc4cc(NC(C)C)cc(C(F)(F)F)c4)c(Cl)c3)cc2Br)cc(NC(C)C)c1
• InChI: InChI=1S/C39H38Br2Cl2F3N3O6/c1-20(2)47-27-7-22(5)6-24(9-27)18-53-37-30(40)11-23(12-31(37)41)13-35(51)55-36(52)17-34(50)49-29-15-32(42)38(33(43)16-29)54-19-25-8-26(39(44,45)46)14-28(10-25)48-21(3)4/h6-12,14-16,20-21,47-48H,13,17-19H2,1-5H3,(H,49,50)
• InChIKey: BZZHQRYBZMDPGA-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.46
LogP ≤ 5	11.29
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-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate?

The IUPAC name of [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate (CID 87883431) is [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate.

What is the SMILES notation for [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate?

The canonical SMILES for [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate is Cc1cc(COc2c(Br)cc(CC(=O)OC(=O)CC(=O)Nc3cc(Cl)c(OCc4cc(NC(C)C)cc(C(F)(F)F)c4)c(Cl)c3)cc2Br)cc(NC(C)C)c1.

What is the InChIKey of [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate?

The InChIKey is BZZHQRYBZMDPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Br2Cl2F3N3O6/c1-20(2)47-27-7-22(5)6-24(9-27)18-53-37-30(40)11-23(12-31(37)41)13-35(51)55-36(52)17-34(50)49-29-15-32(42)38(33(43)16-29)54-19-25-8-26(39(44,45)46)14-28(10-25)48-21(3)4/h6-12,14-16,20-21,47-48H,13,17-19H2,1-5H3,(H,49,50).

What are the key properties of [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate?

[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate has a molecular weight of 932.46 g/mol, XLogP of 11.29, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 87883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).