ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate

C30H31NO7S — CID 90917635

About ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate

ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate (PubChem CID 90917635) has the molecular formula C30H31NO7S and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate
• PubChem CID: 90917635
• Molecular Formula: C30H31NO7S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.18
• IUPAC Name: ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate
• SMILES: CCCc1cc(Oc2ccc(C(=O)OCC)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
• InChI: InChI=1S/C30H31NO7S/c1-3-7-21-18-25(38-23-12-10-20(11-13-23)29(33)35-4-2)14-15-26(21)37-17-6-16-36-24-9-5-8-22(19-24)27-28(32)31-30(34)39-27/h5,8-15,18-19,32H,3-4,6-7,16-17H2,1-2H3,(H,31,34)
• InChIKey: VBOHMXQUSJEBEP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate?

The IUPAC name of ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate (CID 90917635) is ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate.

What is the SMILES notation for ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate?

The canonical SMILES for ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate is CCCc1cc(Oc2ccc(C(=O)OCC)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1.

What is the InChIKey of ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate?

The InChIKey is VBOHMXQUSJEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7S/c1-3-7-21-18-25(38-23-12-10-20(11-13-23)29(33)35-4-2)14-15-26(21)37-17-6-16-36-24-9-5-8-22(19-24)27-28(32)31-30(34)39-27/h5,8-15,18-19,32H,3-4,6-7,16-17H2,1-2H3,(H,31,34).

What are the key properties of ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate?

ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate has a molecular weight of 549.65 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate is sourced from PubChem (CID 90917635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).