(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

C36H56NO5PS — CID 57309821

IUPAC(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)(O)Oc2cccc(CN3C=CSC3)c2)cc1C(C)(C)C
InChIInChI=1S/C36H56NO5PS/c1-8-9-10-11-12-13-14-15-16-17-22-40-33-25-32(36(5,6)7)34(26-31(33)35(2,3)4)42-43(38,39)41-30-20-18-19-29(24-30)27-37-21-23-44-28-37/h18-21,23-26H,8-17,22,27-28H2,1-7H3,(H,38,39)
InChIKeyKUUYFJXEIZQBAD-UHFFFAOYSA-N
MW645.89 g/mol
LogP11.12
Rot. Bonds18

About (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 57309821) has the molecular formula C36H56NO5PS and a molecular weight of 645.89 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID57309821
Molecular FormulaC36H56NO5PS
Molecular Weight645.89 g/mol
Exact Mass645.36
IUPAC Name(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)(O)Oc2cccc(CN3C=CSC3)c2)cc1C(C)(C)C
InChIInChI=1S/C36H56NO5PS/c1-8-9-10-11-12-13-14-15-16-17-22-40-33-25-32(36(5,6)7)34(26-31(33)35(2,3)4)42-43(38,39)41-30-20-18-19-29(24-30)27-37-21-23-44-28-37/h18-21,23-26H,8-17,22,27-28H2,1-7H3,(H,38,39)
InChIKeyKUUYFJXEIZQBAD-UHFFFAOYSA-N
XLogP11.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57136777
[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57171179
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57198455
(4-chlorophenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 56990706
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57244962
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342567
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57078560

Frequently Asked Questions

What is the IUPAC name of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (CID 57309821) is (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)(O)Oc2cccc(CN3C=CSC3)c2)cc1C(C)(C)C.
What is the InChIKey of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is KUUYFJXEIZQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56NO5PS/c1-8-9-10-11-12-13-14-15-16-17-22-40-33-25-32(36(5,6)7)34(26-31(33)35(2,3)4)42-43(38,39)41-30-20-18-19-29(24-30)27-37-21-23-44-28-37/h18-21,23-26H,8-17,22,27-28H2,1-7H3,(H,38,39).
What are the key properties of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 645.89 g/mol, XLogP of 11.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 57309821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).