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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Related Compounds

2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-(3-hydroxyphenyl)-5-[3-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
CID 17386922
2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
CID 101052172
(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7098765
2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 58078324
5-hydroxy-2-[3-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 67886506
2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 139378672
[4-(1,3-dioxo-5-phenoxyisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031820
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
CID 59031834

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).