ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

C16H17NO5 — CID 87923948

IUPACethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(C)c2C1=O
InChIInChI=1S/C16H17NO5/c1-4-22-16(21)13(10(3)18)15(20)17-8-11-7-5-6-9(2)12(11)14(17)19/h5-7,13H,4,8H2,1-3H3
InChIKeyLABXABBCERXLHP-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.25
Rot. Bonds4

About ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (PubChem CID 87923948) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
PubChem CID87923948
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(C)c2C1=O
InChIInChI=1S/C16H17NO5/c1-4-22-16(21)13(10(3)18)15(20)17-8-11-7-5-6-9(2)12(11)14(17)19/h5-7,13H,4,8H2,1-3H3
InChIKeyLABXABBCERXLHP-UHFFFAOYSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (CID 87923948) is ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(C)c2C1=O.
What is the InChIKey of ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The InChIKey is LABXABBCERXLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-4-22-16(21)13(10(3)18)15(20)17-8-11-7-5-6-9(2)12(11)14(17)19/h5-7,13H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate has a molecular weight of 303.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is sourced from PubChem (CID 87923948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).