[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

C32H32NO7PS — CID 172683061

IUPAC[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
SMILESCCOC(COc1ccc(OCc2ccccc2)c2ccccc12)COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1
InChIInChI=1S/C32H32NO7PS/c1-2-36-28(23-39-41(34,35)40-27-12-8-11-26(19-27)20-33-17-18-42-24-33)22-38-32-16-15-31(29-13-6-7-14-30(29)32)37-21-25-9-4-3-5-10-25/h3-19,24,28H,2,20-23H2,1H3
InChIKeyAQYOOBGFNAMHHF-UHFFFAOYSA-N
MW605.65 g/mol
LogP6.16
Rot. Bonds15

About [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (PubChem CID 172683061) has the molecular formula C32H32NO7PS and a molecular weight of 605.65 g/mol. Its IUPAC name is [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.

Molecular Properties

Compound Name[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
PubChem CID172683061
Molecular FormulaC32H32NO7PS
Molecular Weight605.65 g/mol
Exact Mass605.16
IUPAC Name[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
SMILESCCOC(COc1ccc(OCc2ccccc2)c2ccccc12)COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1
InChIInChI=1S/C32H32NO7PS/c1-2-36-28(23-39-41(34,35)40-27-12-8-11-26(19-27)20-33-17-18-42-24-33)22-38-32-16-15-31(29-13-6-7-14-30(29)32)37-21-25-9-4-3-5-10-25/h3-19,24,28H,2,20-23H2,1H3
InChIKeyAQYOOBGFNAMHHF-UHFFFAOYSA-N
XLogP6.16
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 14992315
(2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 172740072
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 19743808
[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946
(4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium
CID 70365215
[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate
CID 14992407
2-ethoxy-1-ethyl-3-phenylmethoxybenzene
CID 173205995
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904
2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925333
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The IUPAC name of [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (CID 172683061) is [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.
What is the SMILES notation for [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The canonical SMILES for [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is CCOC(COc1ccc(OCc2ccccc2)c2ccccc12)COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1.
What is the InChIKey of [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The InChIKey is AQYOOBGFNAMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32NO7PS/c1-2-36-28(23-39-41(34,35)40-27-12-8-11-26(19-27)20-33-17-18-42-24-33)22-38-32-16-15-31(29-13-6-7-14-30(29)32)37-21-25-9-4-3-5-10-25/h3-19,24,28H,2,20-23H2,1H3.
What are the key properties of [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate has a molecular weight of 605.65 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is sourced from PubChem (CID 172683061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).