2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione

C28H18N2O5 — CID 142393891

IUPAC2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2O)c1
InChIInChI=1S/C28H18N2O5/c31-25-21-11-4-5-12-22(21)26(32)29(25)17-7-6-8-18(15-17)30-27(33)23-14-13-20(16-24(23)28(30)34)35-19-9-2-1-3-10-19/h1-16,28,34H
InChIKeyOOUYFKOUXNZZOS-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.93
Rot. Bonds4

About 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione

2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 142393891) has the molecular formula C28H18N2O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID142393891
Molecular FormulaC28H18N2O5
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC Name2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2O)c1
InChIInChI=1S/C28H18N2O5/c31-25-21-11-4-5-12-22(21)26(32)29(25)17-7-6-8-18(15-17)30-27(33)23-14-13-20(16-24(23)28(30)34)35-19-9-2-1-3-10-19/h1-16,28,34H
InChIKeyOOUYFKOUXNZZOS-UHFFFAOYSA-N
XLogP4.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione (CID 142393891) is 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2O)c1.
What is the InChIKey of 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is OOUYFKOUXNZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O5/c31-25-21-11-4-5-12-22(21)26(32)29(25)17-7-6-8-18(15-17)30-27(33)23-14-13-20(16-24(23)28(30)34)35-19-9-2-1-3-10-19/h1-16,28,34H.
What are the key properties of 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione?
2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 462.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 142393891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).