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

C33H48NO6PS — CID 56980190

IUPAC[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(CC)s3)c2)c1OC
InChIInChI=1S/C33H48NO6PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-38-30-21-18-22-31(33(30)37-3)40-41(35,36)39-28-20-17-19-27(24-28)25-32-34-26-29(5-2)42-32/h17-22,24,26H,4-16,23,25H2,1-3H3,(H,35,36)
InChIKeyOYAOOBPMPXHCSK-UHFFFAOYSA-N
MW617.79 g/mol
LogP9.94
Rot. Bonds22

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

[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate (PubChem CID 56980190) has the molecular formula C33H48NO6PS and a molecular weight of 617.79 g/mol. Its IUPAC name is [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
PubChem CID56980190
Molecular FormulaC33H48NO6PS
Molecular Weight617.79 g/mol
Exact Mass617.29
IUPAC Name[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(CC)s3)c2)c1OC
InChIInChI=1S/C33H48NO6PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-38-30-21-18-22-31(33(30)37-3)40-41(35,36)39-28-20-17-19-27(24-28)25-32-34-26-29(5-2)42-32/h17-22,24,26H,4-16,23,25H2,1-3H3,(H,35,36)
InChIKeyOYAOOBPMPXHCSK-UHFFFAOYSA-N
XLogP9.94
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 59.94
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

(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350009
(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
[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
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
(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
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992484
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
N-[[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 61281749

Frequently Asked Questions

What is the IUPAC name of [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate?
The IUPAC name of [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate (CID 56980190) is [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate.
What is the SMILES notation for [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate?
The canonical SMILES for [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3ncc(CC)s3)c2)c1OC.
What is the InChIKey of [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate?
The InChIKey is OYAOOBPMPXHCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48NO6PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-38-30-21-18-22-31(33(30)37-3)40-41(35,36)39-28-20-17-19-27(24-28)25-32-34-26-29(5-2)42-32/h17-22,24,26H,4-16,23,25H2,1-3H3,(H,35,36).
What are the key properties of [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate?
[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate has a molecular weight of 617.79 g/mol, XLogP of 9.94, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 56980190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).