disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate

C18H14NNa2O9P — CID 161397723

IUPACdisodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
SMILESCOc1ccc(-c2conc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H16NO9P.2Na/c1-23-11-3-4-12(14(7-11)28-29(20,21)22)13-8-27-19-17(13)10-5-15(24-2)18-16(6-10)25-9-26-18;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyAOLXCJNDGPOKHH-UHFFFAOYSA-L
MW465.26 g/mol
LogP-4.03
Rot. Bonds6

About disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate

disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (PubChem CID 161397723) has the molecular formula C18H14NNa2O9P and a molecular weight of 465.26 g/mol. Its IUPAC name is disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
PubChem CID161397723
Molecular FormulaC18H14NNa2O9P
Molecular Weight465.26 g/mol
Exact Mass465.02
IUPAC Namedisodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
SMILESCOc1ccc(-c2conc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H16NO9P.2Na/c1-23-11-3-4-12(14(7-11)28-29(20,21)22)13-8-27-19-17(13)10-5-15(24-2)18-16(6-10)25-9-26-18;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyAOLXCJNDGPOKHH-UHFFFAOYSA-L
XLogP-4.03
TPSA135.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
CID 58178009
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 157462411
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 159665485
4-(6-methoxy-3-pyridinyl)-3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazole
CID 58177942
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
CID 173032615
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
3-(2,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82296819
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123

Frequently Asked Questions

What is the IUPAC name of disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The IUPAC name of disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (CID 161397723) is disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate.
What is the SMILES notation for disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The canonical SMILES for disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate is COc1ccc(-c2conc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)([O-])[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The InChIKey is AOLXCJNDGPOKHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16NO9P.2Na/c1-23-11-3-4-12(14(7-11)28-29(20,21)22)13-8-27-19-17(13)10-5-15(24-2)18-16(6-10)25-9-26-18;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate has a molecular weight of 465.26 g/mol, XLogP of -4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate is sourced from PubChem (CID 161397723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).