propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate

C21H21NO5 — CID 151827958

IUPACpropan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate
SMILESCC(C)OC(=O)C(O)(CCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO5/c1-14(2)27-20(25)21(26,13-12-15-8-4-3-5-9-15)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,14,26H,12-13H2,1-2H3
InChIKeySEAPTHXXZQZTRV-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.56
Rot. Bonds6

About propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate

propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate (PubChem CID 151827958) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate
PubChem CID151827958
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namepropan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate
SMILESCC(C)OC(=O)C(O)(CCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO5/c1-14(2)27-20(25)21(26,13-12-15-8-4-3-5-9-15)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,14,26H,12-13H2,1-2H3
InChIKeySEAPTHXXZQZTRV-UHFFFAOYSA-N
XLogP2.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate
CID 141033065
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 119036422
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate?
The IUPAC name of propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate (CID 151827958) is propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate is CC(C)OC(=O)C(O)(CCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate?
The InChIKey is SEAPTHXXZQZTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(2)27-20(25)21(26,13-12-15-8-4-3-5-9-15)22-18(23)16-10-6-7-11-17(16)19(22)24/h3-11,14,26H,12-13H2,1-2H3.
What are the key properties of propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate?
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate has a molecular weight of 367.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 151827958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).