methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate

C69H72N2O12S2 — CID 159291327

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

methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (PubChem CID 159291327) has the molecular formula C69H72N2O12S2 and a molecular weight of 1185.47 g/mol. Its IUPAC name is methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• PubChem CID: 159291327
• Molecular Formula: C69H72N2O12S2
• Molecular Weight: 1185.47 g/mol
• Exact Mass: 1184.45
• IUPAC Name: methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• SMILES: CCCc1c(OCCCOc2cc(O)c(-c3cscn3)cc2CC)cccc1Oc1ccccc1C(=O)OC.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cscn3)cc2CC)cccc1Oc1ccccc1C(=O)OC
• InChI: InChI=1S/C38H39NO6S.C31H33NO6S/c1-4-13-29-33(18-11-19-34(29)45-35-17-10-9-16-30(35)38(40)41-3)42-20-12-21-43-36-23-37(44-24-27-14-7-6-8-15-27)31(22-28(36)5-2)32-25-46-26-39-32;1-4-10-22-27(13-8-14-28(22)38-29-12-7-6-11-23(29)31(34)35-3)36-15-9-16-37-30-18-26(33)24(17-21(30)5-2)25-19-39-20-32-25/h6-11,14-19,22-23,25-26H,4-5,12-13,20-21,24H2,1-3H3;6-8,11-14,17-20,33H,4-5,9-10,15-16H2,1-3H3
• InChIKey: LADVOEQAMSLTBY-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 163.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.47
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (CID 159291327) is methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

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

The canonical SMILES for methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCOc2cc(O)c(-c3cscn3)cc2CC)cccc1Oc1ccccc1C(=O)OC.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cscn3)cc2CC)cccc1Oc1ccccc1C(=O)OC.

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

The InChIKey is LADVOEQAMSLTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO6S.C31H33NO6S/c1-4-13-29-33(18-11-19-34(29)45-35-17-10-9-16-30(35)38(40)41-3)42-20-12-21-43-36-23-37(44-24-27-14-7-6-8-15-27)31(22-28(36)5-2)32-25-46-26-39-32;1-4-10-22-27(13-8-14-28(22)38-29-12-7-6-11-23(29)31(34)35-3)36-15-9-16-37-30-18-26(33)24(17-21(30)5-2)25-19-39-20-32-25/h6-11,14-19,22-23,25-26H,4-5,12-13,20-21,24H2,1-3H3;6-8,11-14,17-20,33H,4-5,9-10,15-16H2,1-3H3.

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

methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate has a molecular weight of 1185.47 g/mol, XLogP of 16.79, 29 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 159291327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).