3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine

C19H18N2O6 — CID 46949215

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1ccc(-c2c(-c3cc(OC)c4c(c3OC)OCO4)noc2N)cc1
InChIInChI=1S/C19H18N2O6/c1-22-11-6-4-10(5-7-11)14-15(21-27-19(14)20)12-8-13(23-2)17-18(16(12)24-3)26-9-25-17/h4-8H,9,20H2,1-3H3
InChIKeyVYLUHQJIOOWVGC-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.35
Rot. Bonds5

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine (PubChem CID 46949215) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
PubChem CID46949215
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1ccc(-c2c(-c3cc(OC)c4c(c3OC)OCO4)noc2N)cc1
InChIInChI=1S/C19H18N2O6/c1-22-11-6-4-10(5-7-11)14-15(21-27-19(14)20)12-8-13(23-2)17-18(16(12)24-3)26-9-25-17/h4-8H,9,20H2,1-3H3
InChIKeyVYLUHQJIOOWVGC-UHFFFAOYSA-N
XLogP3.35
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine (CID 46949215) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine is COc1ccc(-c2c(-c3cc(OC)c4c(c3OC)OCO4)noc2N)cc1.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine?
The InChIKey is VYLUHQJIOOWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-22-11-6-4-10(5-7-11)14-15(21-27-19(14)20)12-8-13(23-2)17-18(16(12)24-3)26-9-25-17/h4-8H,9,20H2,1-3H3.
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine has a molecular weight of 370.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 46949215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).