[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate

C33H20N2O9 — CID 1369004

IUPAC[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c1-17(36)43-23-9-5-21(6-10-23)34-30(39)25-13-3-19(15-27(25)32(34)41)29(38)20-4-14-26-28(16-20)33(42)35(31(26)40)22-7-11-24(12-8-22)44-18(2)37/h3-16H,1-2H3
InChIKeyCGZKBVJDDZVEKQ-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.37
Rot. Bonds6

About [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate

[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (PubChem CID 1369004) has the molecular formula C33H20N2O9 and a molecular weight of 588.53 g/mol. Its IUPAC name is [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
PubChem CID1369004
Molecular FormulaC33H20N2O9
Molecular Weight588.53 g/mol
Exact Mass588.12
IUPAC Name[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c1-17(36)43-23-9-5-21(6-10-23)34-30(39)25-13-3-19(15-27(25)32(34)41)29(38)20-4-14-26-28(16-20)33(42)35(31(26)40)22-7-11-24(12-8-22)44-18(2)37/h3-16H,1-2H3
InChIKeyCGZKBVJDDZVEKQ-UHFFFAOYSA-N
XLogP4.37
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (CID 1369004) is [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The InChIKey is CGZKBVJDDZVEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O9/c1-17(36)43-23-9-5-21(6-10-23)34-30(39)25-13-3-19(15-27(25)32(34)41)29(38)20-4-14-26-28(16-20)33(42)35(31(26)40)22-7-11-24(12-8-22)44-18(2)37/h3-16H,1-2H3.
What are the key properties of [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
[4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate has a molecular weight of 588.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 1369004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).