5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

C22H25NO5 — CID 16764425

IUPAC5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1cc(CC2CC(c3c(C)cc(C)cc3C)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H25NO5/c1-12-6-13(2)19(14(3)7-12)17-10-16(28-23-17)8-15-9-18(24-4)21-22(20(15)25-5)27-11-26-21/h6-7,9,16H,8,10-11H2,1-5H3
InChIKeyNZDPJVKACGSTHO-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.09
Rot. Bonds5

About 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 16764425) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID16764425
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1cc(CC2CC(c3c(C)cc(C)cc3C)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H25NO5/c1-12-6-13(2)19(14(3)7-12)17-10-16(28-23-17)8-15-9-18(24-4)21-22(20(15)25-5)27-11-26-21/h6-7,9,16H,8,10-11H2,1-5H3
InChIKeyNZDPJVKACGSTHO-UHFFFAOYSA-N
XLogP4.09
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (CID 16764425) is 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is COc1cc(CC2CC(c3c(C)cc(C)cc3C)=NO2)c(OC)c2c1OCO2.
What is the InChIKey of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is NZDPJVKACGSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-12-6-13(2)19(14(3)7-12)17-10-16(28-23-17)8-15-9-18(24-4)21-22(20(15)25-5)27-11-26-21/h6-7,9,16H,8,10-11H2,1-5H3.
What are the key properties of 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 383.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 16764425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).