4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid

C33H40O10 — CID 23318397

About 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid

4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid (PubChem CID 23318397) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
• PubChem CID: 23318397
• Molecular Formula: C33H40O10
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.26
• IUPAC Name: 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
• SMILES: CCCc1c(OCCOCCOCCOc2ccc3ccc(OCCCC(=O)O)cc3c2C(C)=O)ccc(C(C)=O)c1O
• InChI: InChI=1S/C33H40O10/c1-4-6-27-29(13-11-26(22(2)34)33(27)38)42-19-17-39-15-16-40-18-20-43-30-12-9-24-8-10-25(41-14-5-7-31(36)37)21-28(24)32(30)23(3)35/h8-13,21,38H,4-7,14-20H2,1-3H3,(H,36,37)
• InChIKey: XIRJGONKSYZZBD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid?

The IUPAC name of 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid (CID 23318397) is 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid.

What is the SMILES notation for 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid?

The canonical SMILES for 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid is CCCc1c(OCCOCCOCCOc2ccc3ccc(OCCCC(=O)O)cc3c2C(C)=O)ccc(C(C)=O)c1O.

What is the InChIKey of 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid?

The InChIKey is XIRJGONKSYZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O10/c1-4-6-27-29(13-11-26(22(2)34)33(27)38)42-19-17-39-15-16-40-18-20-43-30-12-9-24-8-10-25(41-14-5-7-31(36)37)21-28(24)32(30)23(3)35/h8-13,21,38H,4-7,14-20H2,1-3H3,(H,36,37).

What are the key properties of 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid?

4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid has a molecular weight of 596.67 g/mol, XLogP of 5.64, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid is sourced from PubChem (CID 23318397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).