(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

C32H42NO5PS — CID 57136777

IUPAC(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1ccc2ccc(OP(=O)(O)Oc3cccc(CN4C=CSC4)c3)cc2c1
InChIInChI=1S/C32H42NO5PS/c1-2-3-4-5-6-7-8-9-10-11-20-36-30-17-15-28-16-18-32(24-29(28)23-30)38-39(34,35)37-31-14-12-13-27(22-31)25-33-19-21-40-26-33/h12-19,21-24H,2-11,20,25-26H2,1H3,(H,34,35)
InChIKeyYZQJUSYOZAXJET-UHFFFAOYSA-N
MW583.73 g/mol
LogP9.68
Rot. Bonds18

About (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate

(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 57136777) has the molecular formula C32H42NO5PS and a molecular weight of 583.73 g/mol. Its IUPAC name is (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID57136777
Molecular FormulaC32H42NO5PS
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC Name(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1ccc2ccc(OP(=O)(O)Oc3cccc(CN4C=CSC4)c3)cc2c1
InChIInChI=1S/C32H42NO5PS/c1-2-3-4-5-6-7-8-9-10-11-20-36-30-17-15-28-16-18-32(24-29(28)23-30)38-39(34,35)37-31-14-12-13-27(22-31)25-33-19-21-40-26-33/h12-19,21-24H,2-11,20,25-26H2,1H3,(H,34,35)
InChIKeyYZQJUSYOZAXJET-UHFFFAOYSA-N
XLogP9.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 59.68
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
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57309821
(4-chlorophenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 56990706
[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57171179
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57198455
N-[(3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]propanamide
CID 57286208
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57244962
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
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549

Frequently Asked Questions

What is the IUPAC name of (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate (CID 57136777) is (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1ccc2ccc(OP(=O)(O)Oc3cccc(CN4C=CSC4)c3)cc2c1.
What is the InChIKey of (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is YZQJUSYOZAXJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42NO5PS/c1-2-3-4-5-6-7-8-9-10-11-20-36-30-17-15-28-16-18-32(24-29(28)23-30)38-39(34,35)37-31-14-12-13-27(22-31)25-33-19-21-40-26-33/h12-19,21-24H,2-11,20,25-26H2,1H3,(H,34,35).
What are the key properties of (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate?
(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 583.73 g/mol, XLogP of 9.68, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 57136777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).