2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione

C44H24N2O5 — CID 101052172

IUPAC2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2cccc(C#Cc3ccccc3)c2C(=O)N1c1ccc(Oc2cccc(N3C(=O)c4cccc(C#Cc5ccccc5)c4C3=O)c2)cc1
InChIInChI=1S/C44H24N2O5/c47-41-37-18-7-14-31(22-20-29-10-3-1-4-11-29)39(37)43(49)45(41)33-24-26-35(27-25-33)51-36-17-9-16-34(28-36)46-42(48)38-19-8-15-32(40(38)44(46)50)23-21-30-12-5-2-6-13-30/h1-19,24-28H
InChIKeyLPFKCCVMOUQSDP-UHFFFAOYSA-N
MW660.69 g/mol
LogP7.88
Rot. Bonds4

About 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione

2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 101052172) has the molecular formula C44H24N2O5 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID101052172
Molecular FormulaC44H24N2O5
Molecular Weight660.69 g/mol
Exact Mass660.17
IUPAC Name2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2cccc(C#Cc3ccccc3)c2C(=O)N1c1ccc(Oc2cccc(N3C(=O)c4cccc(C#Cc5ccccc5)c4C3=O)c2)cc1
InChIInChI=1S/C44H24N2O5/c47-41-37-18-7-14-31(22-20-29-10-3-1-4-11-29)39(37)43(49)45(41)33-24-26-35(27-25-33)51-36-17-9-16-34(28-36)46-42(48)38-19-8-15-32(40(38)44(46)50)23-21-30-12-5-2-6-13-30/h1-19,24-28H
InChIKeyLPFKCCVMOUQSDP-UHFFFAOYSA-N
XLogP7.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 58078324
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 155220082
2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 142393891
4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
CID 101190130
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 20806756
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2-phenylisoindole-1,3-dione
CID 139481854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione (CID 101052172) is 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione is O=C1c2cccc(C#Cc3ccccc3)c2C(=O)N1c1ccc(Oc2cccc(N3C(=O)c4cccc(C#Cc5ccccc5)c4C3=O)c2)cc1.
What is the InChIKey of 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is LPFKCCVMOUQSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O5/c47-41-37-18-7-14-31(22-20-29-10-3-1-4-11-29)39(37)43(49)45(41)33-24-26-35(27-25-33)51-36-17-9-16-34(28-36)46-42(48)38-19-8-15-32(40(38)44(46)50)23-21-30-12-5-2-6-13-30/h1-19,24-28H.
What are the key properties of 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione?
2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 660.69 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 101052172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).