2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione

C17H13NO4 — CID 2815658

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyTWGHMNJIFKZEDM-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.17
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2815658) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID2815658
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyTWGHMNJIFKZEDM-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione (CID 2815658) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione is COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is TWGHMNJIFKZEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 295.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2815658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).