3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid

C28H32O7 — CID 70505351

About 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid

3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid (PubChem CID 70505351) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
• PubChem CID: 70505351
• Molecular Formula: C28H32O7
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
• SMILES: CCCc1c(Oc2cc3ccc(OCC(C)O)c(CCC)c3cc2C(=O)O)ccc(C(C)=O)c1O
• InChI: InChI=1S/C28H32O7/c1-5-7-20-22-14-23(28(32)33)26(13-18(22)9-11-24(20)34-15-16(3)29)35-25-12-10-19(17(4)30)27(31)21(25)8-6-2/h9-14,16,29,31H,5-8,15H2,1-4H3,(H,32,33)
• InChIKey: DHTSMCGUWCCDPV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?

The IUPAC name of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid (CID 70505351) is 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid.

What is the SMILES notation for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?

The canonical SMILES for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid is CCCc1c(Oc2cc3ccc(OCC(C)O)c(CCC)c3cc2C(=O)O)ccc(C(C)=O)c1O.

What is the InChIKey of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?

The InChIKey is DHTSMCGUWCCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-5-7-20-22-14-23(28(32)33)26(13-18(22)9-11-24(20)34-15-16(3)29)35-25-12-10-19(17(4)30)27(31)21(25)8-6-2/h9-14,16,29,31H,5-8,15H2,1-4H3,(H,32,33).

What are the key properties of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?

3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 70505351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).