(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate

C22H21NO6 — CID 39968645

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2cc(-c3ccccc3)on2)cc1OC
InChIInChI=1S/C22H21NO6/c1-26-19-10-8-16(12-21(19)27-2)18(24)9-11-22(25)28-14-17-13-20(29-23-17)15-6-4-3-5-7-15/h3-8,10,12-13H,9,11,14H2,1-2H3
InChIKeyYYSDDIDXJHJNIL-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.07
Rot. Bonds9

About (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate

(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate (PubChem CID 39968645) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
PubChem CID39968645
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2cc(-c3ccccc3)on2)cc1OC
InChIInChI=1S/C22H21NO6/c1-26-19-10-8-16(12-21(19)27-2)18(24)9-11-22(25)28-14-17-13-20(29-23-17)15-6-4-3-5-7-15/h3-8,10,12-13H,9,11,14H2,1-2H3
InChIKeyYYSDDIDXJHJNIL-UHFFFAOYSA-N
XLogP4.07
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 2-phenoxyacetate
CID 16870103
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-oxo-4-phenylbutanoate
CID 26530325
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 16870033
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
CID 16870045
2-(2-methoxyphenoxy)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 16866534
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
CID 8809016
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 8648962

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate (CID 39968645) is (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)CCC(=O)OCc2cc(-c3ccccc3)on2)cc1OC.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
The InChIKey is YYSDDIDXJHJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-26-19-10-8-16(12-21(19)27-2)18(24)9-11-22(25)28-14-17-13-20(29-23-17)15-6-4-3-5-7-15/h3-8,10,12-13H,9,11,14H2,1-2H3.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate?
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate has a molecular weight of 395.41 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 39968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).