2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid

C33H31Br3O5 — CID 10283872

About 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid (PubChem CID 10283872) has the molecular formula C33H31Br3O5 and a molecular weight of 747.32 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid
• PubChem CID: 10283872
• Molecular Formula: C33H31Br3O5
• Molecular Weight: 747.32 g/mol
• Exact Mass: 743.97
• IUPAC Name: 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(c2cccc(C)c2)c2c(O)cccc2Br)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)(C)C
• InChI: InChI=1S/C33H31Br3O5/c1-18-8-6-9-20(12-18)30(31-23(34)10-7-11-26(31)37)21-16-28(40-5)22(33(2,3)4)17-27(21)41-32-24(35)13-19(14-25(32)36)15-29(38)39/h6-14,16-17,30,37H,15H2,1-5H3,(H,38,39)
• InChIKey: GMAAMZVTJFCBKH-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.32
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid (CID 10283872) is 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid is COc1cc(C(c2cccc(C)c2)c2c(O)cccc2Br)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)(C)C.

What is the InChIKey of 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid?

The InChIKey is GMAAMZVTJFCBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Br3O5/c1-18-8-6-9-20(12-18)30(31-23(34)10-7-11-26(31)37)21-16-28(40-5)22(33(2,3)4)17-27(21)41-32-24(35)13-19(14-25(32)36)15-29(38)39/h6-14,16-17,30,37H,15H2,1-5H3,(H,38,39).

What are the key properties of 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid?

2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid has a molecular weight of 747.32 g/mol, XLogP of 9.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10283872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).