2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid

C28H28Br2O5 — CID 70127203

About 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid (PubChem CID 70127203) has the molecular formula C28H28Br2O5 and a molecular weight of 604.34 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
• PubChem CID: 70127203
• Molecular Formula: C28H28Br2O5
• Molecular Weight: 604.34 g/mol
• Exact Mass: 602.03
• IUPAC Name: 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C1CCCC1
• InChI: InChI=1S/C28H28Br2O5/c1-16-6-5-9-19(10-16)27(33)21-15-24(34-2)20(18-7-3-4-8-18)14-25(21)35-28-22(29)11-17(12-23(28)30)13-26(31)32/h5-6,9-12,14-15,18,27,33H,3-4,7-8,13H2,1-2H3,(H,31,32)
• InChIKey: FEIYRSPYGIWARB-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.34
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid (CID 70127203) is 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid is COc1cc(C(O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C1CCCC1.

What is the InChIKey of 2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid?

The InChIKey is FEIYRSPYGIWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2O5/c1-16-6-5-9-19(10-16)27(33)21-15-24(34-2)20(18-7-3-4-8-18)14-25(21)35-28-22(29)11-17(12-23(28)30)13-26(31)32/h5-6,9-12,14-15,18,27,33H,3-4,7-8,13H2,1-2H3,(H,31,32).

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

2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid has a molecular weight of 604.34 g/mol, XLogP of 7.69, 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-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70127203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).