[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C39H22N2O12 — CID 166848649

IUPAC[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6ccc7c(c6)C(=O)NC7=O)cc5)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H22N2O12/c1-41-34(44)29-17-7-23(19-31(29)35(41)45)39(49)53-25-10-4-21(5-11-25)37(47)51-27-14-12-26(13-15-27)50-36(46)20-2-8-24(9-3-20)52-38(48)22-6-16-28-30(18-22)33(43)40-32(28)42/h2-19H,1H3,(H,40,42,43)
InChIKeyFKYRYWVMYMKITP-UHFFFAOYSA-N
MW710.61 g/mol
LogP4.67
Rot. Bonds8

About [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166848649) has the molecular formula C39H22N2O12 and a molecular weight of 710.61 g/mol. Its IUPAC name is [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID166848649
Molecular FormulaC39H22N2O12
Molecular Weight710.61 g/mol
Exact Mass710.12
IUPAC Name[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6ccc7c(c6)C(=O)NC7=O)cc5)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H22N2O12/c1-41-34(44)29-17-7-23(19-31(29)35(41)45)39(49)53-25-10-4-21(5-11-25)37(47)51-27-14-12-26(13-15-27)50-36(46)20-2-8-24(9-3-20)52-38(48)22-6-16-28-30(18-22)33(43)40-32(28)42/h2-19H,1H3,(H,40,42,43)
InChIKeyFKYRYWVMYMKITP-UHFFFAOYSA-N
XLogP4.67
TPSA188.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane
CID 163389058
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 169211202
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
N-[4-[(1,3-dioxoisoindole-5-carbonyl)amino]butyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 169211208
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 9324325
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]benzoyl]oxyphenyl] 4-methylbenzoate
CID 163749300
4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
CID 163441929

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 166848649) is [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6ccc7c(c6)C(=O)NC7=O)cc5)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FKYRYWVMYMKITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O12/c1-41-34(44)29-17-7-23(19-31(29)35(41)45)39(49)53-25-10-4-21(5-11-25)37(47)51-27-14-12-26(13-15-27)50-36(46)20-2-8-24(9-3-20)52-38(48)22-6-16-28-30(18-22)33(43)40-32(28)42/h2-19H,1H3,(H,40,42,43).
What are the key properties of [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 710.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166848649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).