4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole

C18H15NO5 — CID 91973332

IUPAC4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole
SMILESCOc1cc(-c2cnoc2-c2ccccc2)c(OC)c2c1OCO2
InChIInChI=1S/C18H15NO5/c1-20-14-8-12(16(21-2)18-17(14)22-10-23-18)13-9-19-24-15(13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHELABZGSOKLRNB-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.75
Rot. Bonds4

About 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole

4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole (PubChem CID 91973332) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole
PubChem CID91973332
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole
SMILESCOc1cc(-c2cnoc2-c2ccccc2)c(OC)c2c1OCO2
InChIInChI=1S/C18H15NO5/c1-20-14-8-12(16(21-2)18-17(14)22-10-23-18)13-9-19-24-15(13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHELABZGSOKLRNB-UHFFFAOYSA-N
XLogP3.75
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole?
The IUPAC name of 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole (CID 91973332) is 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole.
What is the SMILES notation for 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole?
The canonical SMILES for 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole is COc1cc(-c2cnoc2-c2ccccc2)c(OC)c2c1OCO2.
What is the InChIKey of 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole?
The InChIKey is HELABZGSOKLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-20-14-8-12(16(21-2)18-17(14)22-10-23-18)13-9-19-24-15(13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole?
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole has a molecular weight of 325.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole is sourced from PubChem (CID 91973332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).