5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione

C29H16N2O6 — CID 100990572

IUPAC5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C29H16N2O6/c32-25(16-6-12-21-23(14-16)27(34)30-26(21)33)17-7-13-22-24(15-17)29(36)31(28(22)35)18-8-10-20(11-9-18)37-19-4-2-1-3-5-19/h1-15H,(H,30,33,34)
InChIKeyJQDCSMVDCRCNEJ-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.39
Rot. Bonds5

About 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione

5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione (PubChem CID 100990572) has the molecular formula C29H16N2O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
PubChem CID100990572
Molecular FormulaC29H16N2O6
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C29H16N2O6/c32-25(16-6-12-21-23(14-16)27(34)30-26(21)33)17-7-13-22-24(15-17)29(36)31(28(22)35)18-8-10-20(11-9-18)37-19-4-2-1-3-5-19/h1-15H,(H,30,33,34)
InChIKeyJQDCSMVDCRCNEJ-UHFFFAOYSA-N
XLogP4.39
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59936816
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 126184333
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
CID 126699479
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
2-[4-[4-[5-[2-[4-[dihydroxy(methoxy)silyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-5-[2-[4-[dihydroxy(methyl)silyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 23405176
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
CID 158942524
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione (CID 100990572) is 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O.
What is the InChIKey of 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione?
The InChIKey is JQDCSMVDCRCNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O6/c32-25(16-6-12-21-23(14-16)27(34)30-26(21)33)17-7-13-22-24(15-17)29(36)31(28(22)35)18-8-10-20(11-9-18)37-19-4-2-1-3-5-19/h1-15H,(H,30,33,34).
What are the key properties of 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione?
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione has a molecular weight of 488.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 100990572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).