3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole

C17H13NO4 — CID 58177984

IUPAC3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2conc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13NO4/c1-19-13-5-2-11(3-6-13)14-9-22-18-17(14)12-4-7-15-16(8-12)21-10-20-15/h2-9H,10H2,1H3
InChIKeyDJLBIFFLYYTEIX-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.75
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole

3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 58177984) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole
PubChem CID58177984
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2conc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13NO4/c1-19-13-5-2-11(3-6-13)14-9-22-18-17(14)12-4-7-15-16(8-12)21-10-20-15/h2-9H,10H2,1H3
InChIKeyDJLBIFFLYYTEIX-UHFFFAOYSA-N
XLogP3.75
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole (CID 58177984) is 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2conc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is DJLBIFFLYYTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-19-13-5-2-11(3-6-13)14-9-22-18-17(14)12-4-7-15-16(8-12)21-10-20-15/h2-9H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 295.29 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 58177984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).