(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate

C32H46NO6PS — CID 173350009

IUPAC(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(C)s3)c2)c1OC
InChIInChI=1S/C32H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-37-29-20-17-21-30(32(29)36-3)39-40(34,35)38-28-19-16-18-27(23-28)24-31-33-25-26(2)41-31/h16-21,23,25H,4-15,22,24H2,1-3H3,(H,34,35)
InChIKeyMSTQCKRSJORNOL-UHFFFAOYSA-N
MW603.76 g/mol
LogP9.69
Rot. Bonds21

About (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate

(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 173350009) has the molecular formula C32H46NO6PS and a molecular weight of 603.76 g/mol. Its IUPAC name is (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
PubChem CID173350009
Molecular FormulaC32H46NO6PS
Molecular Weight603.76 g/mol
Exact Mass603.28
IUPAC Name(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(C)s3)c2)c1OC
InChIInChI=1S/C32H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-37-29-20-17-21-30(32(29)36-3)39-40(34,35)38-28-19-16-18-27(23-28)24-31-33-25-26(2)41-31/h16-21,23,25H,4-15,22,24H2,1-3H3,(H,34,35)
InChIKeyMSTQCKRSJORNOL-UHFFFAOYSA-N
XLogP9.69
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
CID 56980190
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350008
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
CID 172763813
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992484
(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 14992473
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57309821
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate?
The IUPAC name of (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate (CID 173350009) is (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate.
What is the SMILES notation for (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate?
The canonical SMILES for (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(C)s3)c2)c1OC.
What is the InChIKey of (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate?
The InChIKey is MSTQCKRSJORNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-37-29-20-17-21-30(32(29)36-3)39-40(34,35)38-28-19-16-18-27(23-28)24-31-33-25-26(2)41-31/h16-21,23,25H,4-15,22,24H2,1-3H3,(H,34,35).
What are the key properties of (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate?
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 603.76 g/mol, XLogP of 9.69, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 173350009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).