(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C23H20N2O5 — CID 3336690

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1noc(C)c1COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20N2O5/c1-14-19(15(2)30-24-14)13-29-23(28)20(12-16-8-4-3-5-9-16)25-21(26)17-10-6-7-11-18(17)22(25)27/h3-11,20H,12-13H2,1-2H3
InChIKeyPQESNHLFXCBFPX-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.24
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 3336690) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID3336690
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1noc(C)c1COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20N2O5/c1-14-19(15(2)30-24-14)13-29-23(28)20(12-16-8-4-3-5-9-16)25-21(26)17-10-6-7-11-18(17)22(25)27/h3-11,20H,12-13H2,1-2H3
InChIKeyPQESNHLFXCBFPX-UHFFFAOYSA-N
XLogP3.24
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8933462
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 41153264
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 3336690) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is Cc1noc(C)c1COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is PQESNHLFXCBFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-14-19(15(2)30-24-14)13-29-23(28)20(12-16-8-4-3-5-9-16)25-21(26)17-10-6-7-11-18(17)22(25)27/h3-11,20H,12-13H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 404.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 3336690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).