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

C17H12NO4- — CID 58178231

IUPAC4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
SMILESCc1cc(-c2nocc2-c2ccc([O-])cc2)cc2c1OCO2
InChIInChI=1S/C17H13NO4/c1-10-6-12(7-15-17(10)21-9-20-15)16-14(8-22-18-16)11-2-4-13(19)5-3-11/h2-8,19H,9H2,1H3/p-1
InChIKeyDBGAOKGMUJLXMO-UHFFFAOYSA-M
MW294.29 g/mol
LogP3.12
Rot. Bonds2

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

4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate (PubChem CID 58178231) has the molecular formula C17H12NO4- and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate.

Molecular Properties

Compound Name4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
PubChem CID58178231
Molecular FormulaC17H12NO4-
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
SMILESCc1cc(-c2nocc2-c2ccc([O-])cc2)cc2c1OCO2
InChIInChI=1S/C17H13NO4/c1-10-6-12(7-15-17(10)21-9-20-15)16-14(8-22-18-16)11-2-4-13(19)5-3-11/h2-8,19H,9H2,1H3/p-1
InChIKeyDBGAOKGMUJLXMO-UHFFFAOYSA-M
XLogP3.12
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The IUPAC name of 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate (CID 58178231) is 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate.
What is the SMILES notation for 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The canonical SMILES for 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate is Cc1cc(-c2nocc2-c2ccc([O-])cc2)cc2c1OCO2.
What is the InChIKey of 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The InChIKey is DBGAOKGMUJLXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO4/c1-10-6-12(7-15-17(10)21-9-20-15)16-14(8-22-18-16)11-2-4-13(19)5-3-11/h2-8,19H,9H2,1H3/p-1.
What are the key properties of 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate has a molecular weight of 294.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate is sourced from PubChem (CID 58178231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).