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

C19H20NO8P — CID 58177965

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2conc2-c2cc(C)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C19H20NO8P/c1-11-7-13(9-17(25-3)19(11)26-4)18-14(10-27-20-18)12-5-6-15(24-2)16(8-12)28-29(21,22)23/h5-10H,1-4H3,(H2,21,22,23)
InChIKeyYFDYCJVAJQPPAJ-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.81
Rot. Bonds7

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

[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 58177965) has the molecular formula C19H20NO8P and a molecular weight of 421.34 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate
PubChem CID58177965
Molecular FormulaC19H20NO8P
Molecular Weight421.34 g/mol
Exact Mass421.09
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2conc2-c2cc(C)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C19H20NO8P/c1-11-7-13(9-17(25-3)19(11)26-4)18-14(10-27-20-18)12-5-6-15(24-2)16(8-12)28-29(21,22)23/h5-10H,1-4H3,(H2,21,22,23)
InChIKeyYFDYCJVAJQPPAJ-UHFFFAOYSA-N
XLogP3.81
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate (CID 58177965) is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate is COc1ccc(-c2conc2-c2cc(C)c(OC)c(OC)c2)cc1OP(=O)(O)O.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
The InChIKey is YFDYCJVAJQPPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO8P/c1-11-7-13(9-17(25-3)19(11)26-4)18-14(10-27-20-18)12-5-6-15(24-2)16(8-12)28-29(21,22)23/h5-10H,1-4H3,(H2,21,22,23).
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 421.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 58177965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).