(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H17N3O5 — CID 4541590

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O
InChIInChI=1S/C21H17N3O5/c1-12(2)24-20(27)14-8-4-3-7-13(14)17(22-24)21(28)29-11-23-18(25)15-9-5-6-10-16(15)19(23)26/h3-10,12H,11H2,1-2H3
InChIKeyVGEOJUFOKDAEQS-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.39
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 4541590) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID4541590
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O
InChIInChI=1S/C21H17N3O5/c1-12(2)24-20(27)14-8-4-3-7-13(14)17(22-24)21(28)29-11-23-18(25)15-9-5-6-10-16(15)19(23)26/h3-10,12H,11H2,1-2H3
InChIKeyVGEOJUFOKDAEQS-UHFFFAOYSA-N
XLogP2.39
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 86953820
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3918008
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 4541590) is (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is VGEOJUFOKDAEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-12(2)24-20(27)14-8-4-3-7-13(14)17(22-24)21(28)29-11-23-18(25)15-9-5-6-10-16(15)19(23)26/h3-10,12H,11H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 4541590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).