[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate

C35H54NO7PS — CID 57149413

About [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate

[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 57149413) has the molecular formula C35H54NO7PS and a molecular weight of 663.86 g/mol. Its IUPAC name is [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
• PubChem CID: 57149413
• Molecular Formula: C35H54NO7PS
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.34
• IUPAC Name: [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2ccccc2CN2C=C(C)SC2)OCC)c1C
• InChI: InChI=1S/C35H54NO7PS/c1-5-7-8-9-10-11-12-13-14-17-23-40-33-21-18-22-34(30(33)4)41-26-32(39-6-2)27-42-44(37,38)43-35-20-16-15-19-31(35)25-36-24-29(3)45-28-36/h15-16,18-22,24,32H,5-14,17,23,25-28H2,1-4H3,(H,37,38)
• InChIKey: FLZRAHUQOGSTDD-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	9.64
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] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?

The IUPAC name of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate (CID 57149413) is [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate.

What is the SMILES notation for [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?

The canonical SMILES for [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2ccccc2CN2C=C(C)SC2)OCC)c1C.

What is the InChIKey of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?

The InChIKey is FLZRAHUQOGSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54NO7PS/c1-5-7-8-9-10-11-12-13-14-17-23-40-33-21-18-22-34(30(33)4)41-26-32(39-6-2)27-42-44(37,38)43-35-20-16-15-19-31(35)25-36-24-29(3)45-28-36/h15-16,18-22,24,32H,5-14,17,23,25-28H2,1-4H3,(H,37,38).

What are the key properties of [3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?

[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 663.86 g/mol, XLogP of 9.64, 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] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 57149413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).