propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C19H17NO4 — CID 43018408

IUPACpropan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H17NO4/c1-12(2)24-19(23)14-8-9-15-16(10-14)18(22)20(17(15)21)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyNZHNCHRNXTZLAA-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.05
Rot. Bonds4

About propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 43018408) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID43018408
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namepropan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H17NO4/c1-12(2)24-19(23)14-8-9-15-16(10-14)18(22)20(17(15)21)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyNZHNCHRNXTZLAA-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 46623785
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 43018408) is propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CC(C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NZHNCHRNXTZLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(2)24-19(23)14-8-9-15-16(10-14)18(22)20(17(15)21)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 43018408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).