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

C19H16NO9P-2 — CID 58178086

IUPAC[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] 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)/p-2
InChIKeyMIDNSEUKUZINSJ-UHFFFAOYSA-L
MW433.31 g/mol
LogP2.27
Rot. Bonds6

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

[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (PubChem CID 58178086) has the molecular formula C19H16NO9P-2 and a molecular weight of 433.31 g/mol. Its IUPAC name is [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Name[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
PubChem CID58178086
Molecular FormulaC19H16NO9P-2
Molecular Weight433.31 g/mol
Exact Mass433.06
IUPAC Name[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] 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)/p-2
InChIKeyMIDNSEUKUZINSJ-UHFFFAOYSA-L
XLogP2.27
TPSA135.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 46949815
CID 46949815
CID 76310392
CID 76310392
CID 76321341
CID 76321341
CID 91973763
CID 91973763
CID 24761251
CID 24761251
CID 24761325
CID 24761325
CID 145916470
CID 145916470
CID 46949215
CID 46949215
CID 76321342
CID 76321342
CID 66929883
CID 66929883
CID 145916490
CID 145916490
CID 162668953
CID 162668953

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] phosphate?
The IUPAC name of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (CID 58178086) is [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] 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] phosphate?
The canonical SMILES for [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] 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] phosphate?
The InChIKey is MIDNSEUKUZINSJ-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of [2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
[2,3-dimethoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate has a molecular weight of 433.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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] phosphate is sourced from PubChem (CID 58178086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).