2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

C33H38O4 — CID 10413582

About 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 10413582) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
• PubChem CID: 10413582
• Molecular Formula: C33H38O4
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.28
• IUPAC Name: 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
• SMILES: CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)O)cc3C)cc(C(C)C)c2O)cc1
• InChI: InChI=1S/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35)
• InChIKey: AYKYCMVGVMAFJO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (CID 10413582) is 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)O)cc3C)cc(C(C)C)c2O)cc1.

What is the InChIKey of 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The InChIKey is AYKYCMVGVMAFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35).

What are the key properties of 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 498.66 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 10413582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).