4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one

C34H33NO6S — CID 91297256

About 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one (PubChem CID 91297256) has the molecular formula C34H33NO6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one
• PubChem CID: 91297256
• Molecular Formula: C34H33NO6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.20
• IUPAC Name: 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(Oc2cccc(-c3ccccc3OC)c2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
• InChI: InChI=1S/C34H33NO6S/c1-3-9-24-21-28(41-27-13-6-10-23(20-27)29-14-4-5-15-31(29)38-2)16-17-30(24)40-19-8-18-39-26-12-7-11-25(22-26)32-33(36)35-34(37)42-32/h4-7,10-17,20-22,36H,3,8-9,18-19H2,1-2H3,(H,35,37)
• InChIKey: HKDVFPRLBPKCJL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one (CID 91297256) is 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one is CCCc1cc(Oc2cccc(-c3ccccc3OC)c2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1.

What is the InChIKey of 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one?

The InChIKey is HKDVFPRLBPKCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO6S/c1-3-9-24-21-28(41-27-13-6-10-23(20-27)29-14-4-5-15-31(29)38-2)16-17-30(24)40-19-8-18-39-26-12-7-11-25(22-26)32-33(36)35-34(37)42-32/h4-7,10-17,20-22,36H,3,8-9,18-19H2,1-2H3,(H,35,37).

What are the key properties of 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one?

4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one has a molecular weight of 583.71 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91297256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).