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

C17H12NO5- — CID 58178388

IUPAC4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
SMILESCOc1cc(-c2oncc2-c2ccc([O-])cc2)cc2c1OCO2
InChIInChI=1S/C17H13NO5/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-18-23-16)10-2-4-12(19)5-3-10/h2-8,19H,9H2,1H3/p-1
InChIKeySLCMOHSPSDTZNX-UHFFFAOYSA-M
MW310.29 g/mol
LogP2.82
Rot. Bonds3

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

4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate (PubChem CID 58178388) has the molecular formula C17H12NO5- and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate.

Molecular Properties

Compound Name4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
PubChem CID58178388
Molecular FormulaC17H12NO5-
Molecular Weight310.29 g/mol
Exact Mass310.07
IUPAC Name4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
SMILESCOc1cc(-c2oncc2-c2ccc([O-])cc2)cc2c1OCO2
InChIInChI=1S/C17H13NO5/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-18-23-16)10-2-4-12(19)5-3-10/h2-8,19H,9H2,1H3/p-1
InChIKeySLCMOHSPSDTZNX-UHFFFAOYSA-M
XLogP2.82
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The IUPAC name of 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate (CID 58178388) is 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate.
What is the SMILES notation for 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The canonical SMILES for 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate is COc1cc(-c2oncc2-c2ccc([O-])cc2)cc2c1OCO2.
What is the InChIKey of 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
The InChIKey is SLCMOHSPSDTZNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO5/c1-20-14-6-11(7-15-17(14)22-9-21-15)16-13(8-18-23-16)10-2-4-12(19)5-3-10/h2-8,19H,9H2,1H3/p-1.
What are the key properties of 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate?
4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate has a molecular weight of 310.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate is sourced from PubChem (CID 58178388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).