2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C33H20N2O7 — CID 1039702

IUPAC2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C33H20N2O7/c1-17(36)19-5-3-7-23(13-19)34-30(39)25-11-9-21(15-27(25)32(34)41)29(38)22-10-12-26-28(16-22)33(42)35(31(26)40)24-8-4-6-20(14-24)18(2)37/h3-16H,1-2H3
InChIKeyWHYAEFHSCZAAMA-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.92
Rot. Bonds6

About 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 1039702) has the molecular formula C33H20N2O7 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID1039702
Molecular FormulaC33H20N2O7
Molecular Weight556.53 g/mol
Exact Mass556.13
IUPAC Name2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C33H20N2O7/c1-17(36)19-5-3-7-23(13-19)34-30(39)25-11-9-21(15-27(25)32(34)41)29(38)22-10-12-26-28(16-22)33(42)35(31(26)40)24-8-4-6-20(14-24)18(2)37/h3-16H,1-2H3
InChIKeyWHYAEFHSCZAAMA-UHFFFAOYSA-N
XLogP4.92
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 1039702) is 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)cc3C2=O)c1.
What is the InChIKey of 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is WHYAEFHSCZAAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O7/c1-17(36)19-5-3-7-23(13-19)34-30(39)25-11-9-21(15-27(25)32(34)41)29(38)22-10-12-26-28(16-22)33(42)35(31(26)40)24-8-4-6-20(14-24)18(2)37/h3-16H,1-2H3.
What are the key properties of 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 556.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)-5-[2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 1039702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).