[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate

C19H18NO9P — CID 58178087

IUPAC[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1cc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc(OP(=O)(O)O)c1OC
InChIInChI=1S/C19H18NO9P/c1-10-4-12(7-15-18(10)27-9-26-15)17-13(8-28-20-17)11-5-14(24-2)19(25-3)16(6-11)29-30(21,22)23/h4-8H,9H2,1-3H3,(H2,21,22,23)
InChIKeyMIDNSEUKUZINSJ-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.53
Rot. Bonds6

About [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate

[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate (PubChem CID 58178087) has the molecular formula C19H18NO9P and a molecular weight of 435.33 g/mol. Its IUPAC name is [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
PubChem CID58178087
Molecular FormulaC19H18NO9P
Molecular Weight435.33 g/mol
Exact Mass435.07
IUPAC Name[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1cc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc(OP(=O)(O)O)c1OC
InChIInChI=1S/C19H18NO9P/c1-10-4-12(7-15-18(10)27-9-26-15)17-13(8-28-20-17)11-5-14(24-2)19(25-3)16(6-11)29-30(21,22)23/h4-8H,9H2,1-3H3,(H2,21,22,23)
InChIKeyMIDNSEUKUZINSJ-UHFFFAOYSA-N
XLogP3.53
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate (CID 58178087) is [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate is COc1cc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc(OP(=O)(O)O)c1OC.
What is the InChIKey of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is MIDNSEUKUZINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO9P/c1-10-4-12(7-15-18(10)27-9-26-15)17-13(8-28-20-17)11-5-14(24-2)19(25-3)16(6-11)29-30(21,22)23/h4-8H,9H2,1-3H3,(H2,21,22,23).
What are the key properties of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate?
[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 435.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 58178087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).