[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

C34H52NO7PS — CID 57078560

About [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 57078560) has the molecular formula C34H52NO7PS and a molecular weight of 649.83 g/mol. Its IUPAC name is [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
• PubChem CID: 57078560
• Molecular Formula: C34H52NO7PS
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.32
• IUPAC Name: [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2ccc(CN3C=CSC3)cc2)OCC)c1C
• InChI: InChI=1S/C34H52NO7PS/c1-4-6-7-8-9-10-11-12-13-14-23-39-33-16-15-17-34(29(33)3)40-26-32(38-5-2)27-41-43(36,37)42-31-20-18-30(19-21-31)25-35-22-24-44-28-35/h15-22,24,32H,4-14,23,25-28H2,1-3H3,(H,36,37)
• InChIKey: VUFNAOYEVWCKKY-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?

The IUPAC name of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (CID 57078560) is [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

What is the SMILES notation for [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?

The canonical SMILES for [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2ccc(CN3C=CSC3)cc2)OCC)c1C.

What is the InChIKey of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?

The InChIKey is VUFNAOYEVWCKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52NO7PS/c1-4-6-7-8-9-10-11-12-13-14-23-39-33-16-15-17-34(29(33)3)40-26-32(38-5-2)27-41-43(36,37)42-31-20-18-30(19-21-31)25-35-22-24-44-28-35/h15-22,24,32H,4-14,23,25-28H2,1-3H3,(H,36,37).

What are the key properties of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?

[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 649.83 g/mol, XLogP of 9.25, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 57078560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).