2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid

C27H28O8 — CID 23538313

About 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid

2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid (PubChem CID 23538313) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid
• PubChem CID: 23538313
• Molecular Formula: C27H28O8
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid
• SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(OCC(=O)O)c1-c1ccc(OCC=C(C)C)c(O)c1
• InChI: InChI=1S/C27H28O8/c1-16(2)11-12-34-22-10-7-18(13-21(22)29)25-23(32-3)14-20(17-5-8-19(28)9-6-17)26(33-4)27(25)35-15-24(30)31/h5-11,13-14,28-29H,12,15H2,1-4H3,(H,30,31)
• InChIKey: GFCSCQBFZYTTMW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid (CID 23538313) is 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid is COc1cc(-c2ccc(O)cc2)c(OC)c(OCC(=O)O)c1-c1ccc(OCC=C(C)C)c(O)c1.

What is the InChIKey of 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid?

The InChIKey is GFCSCQBFZYTTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8/c1-16(2)11-12-34-22-10-7-18(13-21(22)29)25-23(32-3)14-20(17-5-8-19(28)9-6-17)26(33-4)27(25)35-15-24(30)31/h5-11,13-14,28-29H,12,15H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid?

2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid has a molecular weight of 480.51 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid is sourced from PubChem (CID 23538313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).