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

C18H13NO4 — CID 10662495

IUPAC2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione
SMILESCOc1ccc(C#CCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c1-22-14-10-8-13(9-11-14)5-4-12-23-19-17(20)15-6-2-3-7-16(15)18(19)21/h2-3,6-11H,12H2,1H3
InChIKeyRWSPFYOWQIYBPL-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.27
Rot. Bonds3

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

2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione (PubChem CID 10662495) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione
PubChem CID10662495
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione
SMILESCOc1ccc(C#CCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c1-22-14-10-8-13(9-11-14)5-4-12-23-19-17(20)15-6-2-3-7-16(15)18(19)21/h2-3,6-11H,12H2,1H3
InChIKeyRWSPFYOWQIYBPL-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione (CID 10662495) is 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione is COc1ccc(C#CCON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione?
The InChIKey is RWSPFYOWQIYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-22-14-10-8-13(9-11-14)5-4-12-23-19-17(20)15-6-2-3-7-16(15)18(19)21/h2-3,6-11H,12H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione?
2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione has a molecular weight of 307.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 10662495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).