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

C20H17NO5 — CID 2484796

IUPAC2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C20H17NO5/c1-13(22)12-26-20(25)15-7-8-16-17(11-15)19(24)21(18(16)23)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyRDYHKZQEAZUZAJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.27
Rot. Bonds6

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

2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 2484796) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID2484796
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C20H17NO5/c1-13(22)12-26-20(25)15-7-8-16-17(11-15)19(24)21(18(16)23)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyRDYHKZQEAZUZAJ-UHFFFAOYSA-N
XLogP2.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
CID 108755465
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2494846
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 2484796) is 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is CC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is RDYHKZQEAZUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13(22)12-26-20(25)15-7-8-16-17(11-15)19(24)21(18(16)23)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 2484796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).