ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate

C15H17NO4 — CID 122377703

IUPACethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)NC(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-3-20-14(19)15(9-8-10(2)17)12-7-5-4-6-11(12)13(18)16-15/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyLOBLMMXRAUFDGO-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.56
Rot. Bonds5

About ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate

ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate (PubChem CID 122377703) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
PubChem CID122377703
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)NC(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-3-20-14(19)15(9-8-10(2)17)12-7-5-4-6-11(12)13(18)16-15/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyLOBLMMXRAUFDGO-UHFFFAOYSA-N
XLogP1.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate (CID 122377703) is ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate is CCOC(=O)C1(CCC(C)=O)NC(=O)c2ccccc21.
What is the InChIKey of ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate?
The InChIKey is LOBLMMXRAUFDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-14(19)15(9-8-10(2)17)12-7-5-4-6-11(12)13(18)16-15/h4-7H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate?
ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 122377703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).