[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C58H36N4O16 — CID 159306925

IUPAC[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.CN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3)cc2C1=O
InChIInChI=1S/C32H20N2O8.C26H16N2O8/c1-33-27(35)23-13-7-19(15-25(23)29(33)37)31(39)41-21-9-3-17(4-10-21)18-5-11-22(12-6-18)42-32(40)20-8-14-24-26(16-20)30(38)34(2)28(24)36;1-27-21(29)17-9-3-13(11-19(17)23(27)31)25(33)35-15-5-7-16(8-6-15)36-26(34)14-4-10-18-20(12-14)24(32)28(2)22(18)30/h3-16H,1-2H3;3-12H,1-2H3
InChIKeyLCAMNRZFBKHFOG-UHFFFAOYSA-N
MW1044.94 g/mol
LogP6.82
Rot. Bonds9

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

[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159306925) has the molecular formula C58H36N4O16 and a molecular weight of 1044.94 g/mol. Its IUPAC name is [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID159306925
Molecular FormulaC58H36N4O16
Molecular Weight1044.94 g/mol
Exact Mass1044.21
IUPAC Name[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.CN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3)cc2C1=O
InChIInChI=1S/C32H20N2O8.C26H16N2O8/c1-33-27(35)23-13-7-19(15-25(23)29(33)37)31(39)41-21-9-3-17(4-10-21)18-5-11-22(12-6-18)42-32(40)20-8-14-24-26(16-20)30(38)34(2)28(24)36;1-27-21(29)17-9-3-13(11-19(17)23(27)31)25(33)35-15-5-7-16(8-6-15)36-26(34)14-4-10-18-20(12-14)24(32)28(2)22(18)30/h3-16H,1-2H3;3-12H,1-2H3
InChIKeyLCAMNRZFBKHFOG-UHFFFAOYSA-N
XLogP6.82
TPSA254.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422088
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422090
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 87923202
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
Methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 91461561
1,2,3,4,5,6-Hexamethylbenzene;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;1,2,3,4,5-pentamethylbenzene;1,2,4,5-tetramethylbenzene
CID 157929027
5-(3-Acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
CID 161057119
Bis(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,3-xylene)
CID 161269545
3,5-dimethylbenzoic acid;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;2,4-dimethylphenol;1-ethenyl-3,5-dimethylbenzene;1-[(3E)-hexa-3,5-dienoxy]-2,4-dimethylbenzene;tris(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-[1-(2-methyl-1,3-dioxoisoindol-5-yl)cyclohexyl]isoindole-1,3-dione;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
CID 161893169
CID 161921437
CID 161921437
2-[3-[[5,11,17,23-Tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]isoindole-1,3-dione
CID 16145028
Bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene
CID 139090680

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 159306925) is [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.CN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3)cc2C1=O.
What is the InChIKey of [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LCAMNRZFBKHFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O8.C26H16N2O8/c1-33-27(35)23-13-7-19(15-25(23)29(33)37)31(39)41-21-9-3-17(4-10-21)18-5-11-22(12-6-18)42-32(40)20-8-14-24-26(16-20)30(38)34(2)28(24)36;1-27-21(29)17-9-3-13(11-19(17)23(27)31)25(33)35-15-5-7-16(8-6-15)36-26(34)14-4-10-18-20(12-14)24(32)28(2)22(18)30/h3-16H,1-2H3;3-12H,1-2H3.
What are the key properties of [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 1044.94 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159306925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).