[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate

C18H13NO4 — CID 3839214

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H13NO4/c1-11(2)18(22)23-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)17(19)21/h3-10H,1H2,2H3
InChIKeyCUXRAORQMOBHDT-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.97
Rot. Bonds3

About [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate

[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 3839214) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID3839214
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H13NO4/c1-11(2)18(22)23-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)17(19)21/h3-10H,1H2,2H3
InChIKeyCUXRAORQMOBHDT-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate (CID 3839214) is [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is CUXRAORQMOBHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(2)18(22)23-13-7-5-6-12(10-13)19-16(20)14-8-3-4-9-15(14)17(19)21/h3-10H,1H2,2H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 307.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 3839214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).