[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid

C18H18NO6PS — CID 58178060

IUPAC[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid
SMILESCOc1cc(-c2nocc2-c2ccc(SP(=O)(O)O)cc2)cc(C)c1OC
InChIInChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22)
InChIKeyZNTRXWIRKQRERG-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.52
Rot. Bonds6

About [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid

[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid (PubChem CID 58178060) has the molecular formula C18H18NO6PS and a molecular weight of 407.38 g/mol. Its IUPAC name is [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid
PubChem CID58178060
Molecular FormulaC18H18NO6PS
Molecular Weight407.38 g/mol
Exact Mass407.06
IUPAC Name[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid
SMILESCOc1cc(-c2nocc2-c2ccc(SP(=O)(O)O)cc2)cc(C)c1OC
InChIInChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22)
InChIKeyZNTRXWIRKQRERG-UHFFFAOYSA-N
XLogP4.52
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid?
The IUPAC name of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid (CID 58178060) is [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid.
What is the SMILES notation for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid?
The canonical SMILES for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid is COc1cc(-c2nocc2-c2ccc(SP(=O)(O)O)cc2)cc(C)c1OC.
What is the InChIKey of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid?
The InChIKey is ZNTRXWIRKQRERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22).
What are the key properties of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid?
[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid has a molecular weight of 407.38 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanylphosphonic acid is sourced from PubChem (CID 58178060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).