[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate

C17H13NO3 — CID 870529

IUPAC[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-2-16(19)21-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)17(18)20/h2-10H,1,11H2
InChIKeyXGLFAPMVJRDUFA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds3

About [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate

[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate (PubChem CID 870529) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate
PubChem CID870529
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-2-16(19)21-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)17(18)20/h2-10H,1,11H2
InChIKeyXGLFAPMVJRDUFA-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate (CID 870529) is [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate?
The InChIKey is XGLFAPMVJRDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-2-16(19)21-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)17(18)20/h2-10H,1,11H2.
What are the key properties of [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate?
[4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-1H-isoindol-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 870529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).