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

C27H18N2O8 — CID 22949752

IUPAC[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3)cc2C1=O
InChIInChI=1S/C27H18N2O8/c1-3-29-24(32)19-11-5-15(13-21(19)25(29)33)27(35)37-17-8-6-16(7-9-17)36-26(34)14-4-10-18-20(12-14)23(31)28(2)22(18)30/h4-13H,3H2,1-2H3
InChIKeyUMTNGNUJHNKHDB-UHFFFAOYSA-N
MW498.45 g/mol
LogP2.97
Rot. Bonds5

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

[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 22949752) has the molecular formula C27H18N2O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID22949752
Molecular FormulaC27H18N2O8
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3)cc2C1=O
InChIInChI=1S/C27H18N2O8/c1-3-29-24(32)19-11-5-15(13-21(19)25(29)33)27(35)37-17-8-6-16(7-9-17)36-26(34)14-4-10-18-20(12-14)23(31)28(2)22(18)30/h4-13H,3H2,1-2H3
InChIKeyUMTNGNUJHNKHDB-UHFFFAOYSA-N
XLogP2.97
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 170245945
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649
(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-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane
CID 163389058
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
CID 163569340

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 22949752) is [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CCN1C(=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-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UMTNGNUJHNKHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O8/c1-3-29-24(32)19-11-5-15(13-21(19)25(29)33)27(35)37-17-8-6-16(7-9-17)36-26(34)14-4-10-18-20(12-14)23(31)28(2)22(18)30/h4-13H,3H2,1-2H3.
What are the key properties of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 498.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 22949752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).