[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate

C19H18NO7PS-2 — CID 58177939

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1OC
InChIInChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23)/p-2
InChIKeyGQARRNQGTMVXPT-UHFFFAOYSA-L
MW435.39 g/mol
LogP3.26
Rot. Bonds7

About [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate

[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate (PubChem CID 58177939) has the molecular formula C19H18NO7PS-2 and a molecular weight of 435.39 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate
PubChem CID58177939
Molecular FormulaC19H18NO7PS-2
Molecular Weight435.39 g/mol
Exact Mass435.06
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1OC
InChIInChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23)/p-2
InChIKeyGQARRNQGTMVXPT-UHFFFAOYSA-L
XLogP3.26
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate (CID 58177939) is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate is COc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)([O-])[O-])c2)cc(C)c1OC.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The InChIKey is GQARRNQGTMVXPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23)/p-2.
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate has a molecular weight of 435.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate is sourced from PubChem (CID 58177939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).