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

C19H17NO6 — CID 162668953

IUPAC3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc(OC)c1OC
InChIInChI=1S/C19H17NO6/c1-21-17-7-12(8-18(22-2)19(17)23-3)15-9-13(20-26-15)11-4-5-14-16(6-11)25-10-24-14/h4-9H,10H2,1-3H3
InChIKeyVUOTUNQZZXWGNS-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.76
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 162668953) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID162668953
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc(OC)c1OC
InChIInChI=1S/C19H17NO6/c1-21-17-7-12(8-18(22-2)19(17)23-3)15-9-13(20-26-15)11-4-5-14-16(6-11)25-10-24-14/h4-9H,10H2,1-3H3
InChIKeyVUOTUNQZZXWGNS-UHFFFAOYSA-N
XLogP3.76
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 162668953) is 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc(OC)c1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is VUOTUNQZZXWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-21-17-7-12(8-18(22-2)19(17)23-3)15-9-13(20-26-15)11-4-5-14-16(6-11)25-10-24-14/h4-9H,10H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 355.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 162668953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).