ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

C19H19NO3 — CID 10946804

IUPACethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)20-12-15-6-4-5-7-17(15)18(20)21/h4-11,13H,3,12H2,1-2H3
InChIKeyKGESZMQKRMPXAN-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.51
Rot. Bonds4

About ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 10946804) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID10946804
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)20-12-15-6-4-5-7-17(15)18(20)21/h4-11,13H,3,12H2,1-2H3
InChIKeyKGESZMQKRMPXAN-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (CID 10946804) is ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is KGESZMQKRMPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)20-12-15-6-4-5-7-17(15)18(20)21/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 309.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 10946804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).