2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C33H29Br2F3O6 — CID 10212457

About 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10212457) has the molecular formula C33H29Br2F3O6 and a molecular weight of 738.39 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 10212457
• Molecular Formula: C33H29Br2F3O6
• Molecular Weight: 738.39 g/mol
• Exact Mass: 736.03
• IUPAC Name: 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(c2cccc(C)c2)c2ccc(OC(F)(F)F)cc2O)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
• InChI: InChI=1S/C33H29Br2F3O6/c1-17(2)23-15-29(43-32-25(34)11-19(12-26(32)35)13-30(40)41)24(16-28(23)42-4)31(20-7-5-6-18(3)10-20)22-9-8-21(14-27(22)39)44-33(36,37)38/h5-12,14-17,31,39H,13H2,1-4H3,(H,40,41)
• InChIKey: PXJQZAONMIEEOS-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.39
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10212457) is 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(c2cccc(C)c2)c2ccc(OC(F)(F)F)cc2O)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.

What is the InChIKey of 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The InChIKey is PXJQZAONMIEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Br2F3O6/c1-17(2)23-15-29(43-32-25(34)11-19(12-26(32)35)13-30(40)41)24(16-28(23)42-4)31(20-7-5-6-18(3)10-20)22-9-8-21(14-27(22)39)44-33(36,37)38/h5-12,14-17,31,39H,13H2,1-4H3,(H,40,41).

What are the key properties of 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 738.39 g/mol, XLogP of 9.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10212457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).