3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole

C17H14N2O4 — CID 24761353

IUPAC3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cn1
InChIInChI=1S/C17H14N2O4/c1-10-16(12-4-6-15(20-2)18-8-12)17(19-23-10)11-3-5-13-14(7-11)22-9-21-13/h3-8H,9H2,1-2H3
InChIKeyNLQLTRFMSLQUOH-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.45
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole

3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole (PubChem CID 24761353) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole
PubChem CID24761353
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cn1
InChIInChI=1S/C17H14N2O4/c1-10-16(12-4-6-15(20-2)18-8-12)17(19-23-10)11-3-5-13-14(7-11)22-9-21-13/h3-8H,9H2,1-2H3
InChIKeyNLQLTRFMSLQUOH-UHFFFAOYSA-N
XLogP3.45
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole (CID 24761353) is 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole is COc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole?
The InChIKey is NLQLTRFMSLQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-16(12-4-6-15(20-2)18-8-12)17(19-23-10)11-3-5-13-14(7-11)22-9-21-13/h3-8H,9H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole has a molecular weight of 310.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 24761353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).