[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C40H24N2O12 — CID 3094255

IUPAC[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5ccc(OC(C)=O)cc5)C6=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C40H24N2O12/c1-21(43)51-27-9-5-25(6-10-27)41-35(45)31-17-3-23(19-33(31)37(41)47)39(49)53-29-13-15-30(16-14-29)54-40(50)24-4-18-32-34(20-24)38(48)42(36(32)46)26-7-11-28(12-8-26)52-22(2)44/h3-20H,1-2H3
InChIKeyOSDKGUOHBKMGDB-UHFFFAOYSA-N
MW724.63 g/mol
LogP5.58
Rot. Bonds8

About [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3094255) has the molecular formula C40H24N2O12 and a molecular weight of 724.63 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3094255
Molecular FormulaC40H24N2O12
Molecular Weight724.63 g/mol
Exact Mass724.13
IUPAC Name[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5ccc(OC(C)=O)cc5)C6=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C40H24N2O12/c1-21(43)51-27-9-5-25(6-10-27)41-35(45)31-17-3-23(19-33(31)37(41)47)39(49)53-29-13-15-30(16-14-29)54-40(50)24-4-18-32-34(20-24)38(48)42(36(32)46)26-7-11-28(12-8-26)52-22(2)44/h3-20H,1-2H3
InChIKeyOSDKGUOHBKMGDB-UHFFFAOYSA-N
XLogP5.58
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126186693
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126184103

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3094255) is [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5ccc(OC(C)=O)cc5)C6=O)cc4)cc3C2=O)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OSDKGUOHBKMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O12/c1-21(43)51-27-9-5-25(6-10-27)41-35(45)31-17-3-23(19-33(31)37(41)47)39(49)53-29-13-15-30(16-14-29)54-40(50)24-4-18-32-34(20-24)38(48)42(36(32)46)26-7-11-28(12-8-26)52-22(2)44/h3-20H,1-2H3.
What are the key properties of [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 724.63 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3094255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).