propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C20H19NO4 — CID 27000100

IUPACpropan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-13(2)25-20(24)15-8-9-16-17(12-15)19(23)21(18(16)22)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyBUSNSFNZBQNVAM-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.09
Rot. Bonds5

About propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 27000100) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID27000100
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namepropan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-13(2)25-20(24)15-8-9-16-17(12-15)19(23)21(18(16)22)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyBUSNSFNZBQNVAM-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42969495
N-[4-(difluoromethoxy)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 34033080
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42985128
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 27000100) is propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is CC(C)OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is BUSNSFNZBQNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13(2)25-20(24)15-8-9-16-17(12-15)19(23)21(18(16)22)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 27000100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).