[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C23H21NO7 — CID 41237739

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)11-27-18-6-3-16(4-7-18)9-23(26)28-12-20(25)17-5-8-21-22(10-17)30-13-29-21/h3-8,10H,9,11-13H2,1-2H3
InChIKeyHQFJUGCYGCNJGJ-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.57
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 41237739) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
PubChem CID41237739
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)11-27-18-6-3-16(4-7-18)9-23(26)28-12-20(25)17-5-8-21-22(10-17)30-13-29-21/h3-8,10H,9,11-13H2,1-2H3
InChIKeyHQFJUGCYGCNJGJ-UHFFFAOYSA-N
XLogP3.57
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7399034
(2-amino-2-oxoethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771114
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771162
N'-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401355
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771018
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7398980
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771148
(3-fluorophenyl)methyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 41237682
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
methyl 3-[[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]oxymethyl]benzoate
CID 7771176

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 41237739) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The InChIKey is HQFJUGCYGCNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)11-27-18-6-3-16(4-7-18)9-23(26)28-12-20(25)17-5-8-21-22(10-17)30-13-29-21/h3-8,10H,9,11-13H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 423.42 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 41237739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).