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

C35H54NO7PS — CID 57171179

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

[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 57171179) has the molecular formula C35H54NO7PS and a molecular weight of 663.86 g/mol. Its IUPAC name is [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
• PubChem CID: 57171179
• Molecular Formula: C35H54NO7PS
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.34
• IUPAC Name: [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2cccc(CN3C=CSC3)c2)OCCC)c1C
• InChI: InChI=1S/C35H54NO7PS/c1-4-6-7-8-9-10-11-12-13-14-23-40-34-19-16-20-35(30(34)3)41-27-33(39-22-5-2)28-42-44(37,38)43-32-18-15-17-31(25-32)26-36-21-24-45-29-36/h15-21,24-25,33H,4-14,22-23,26-29H2,1-3H3,(H,37,38)
• InChIKey: ZZJIGGRSBTZTQO-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• 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-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?

The IUPAC name of [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (CID 57171179) is [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

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

The canonical SMILES for [3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2cccc(CN3C=CSC3)c2)OCCC)c1C.

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

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

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

[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 663.86 g/mol, XLogP of 9.64, 25 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-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 57171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).