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

C28H20N2O8 — CID 161399587

IUPAC[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(CC)C5=O)cc3)cc2C1=O
InChIInChI=1S/C28H20N2O8/c1-3-29-23(31)19-11-5-15(13-21(19)25(29)33)27(35)37-17-7-9-18(10-8-17)38-28(36)16-6-12-20-22(14-16)26(34)30(4-2)24(20)32/h5-14H,3-4H2,1-2H3
InChIKeyDNNYNYFHWTUTCP-UHFFFAOYSA-N
MW512.47 g/mol
LogP3.36
Rot. Bonds6

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

[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 161399587) has the molecular formula C28H20N2O8 and a molecular weight of 512.47 g/mol. Its IUPAC name is [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID161399587
Molecular FormulaC28H20N2O8
Molecular Weight512.47 g/mol
Exact Mass512.12
IUPAC Name[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(CC)C5=O)cc3)cc2C1=O
InChIInChI=1S/C28H20N2O8/c1-3-29-23(31)19-11-5-15(13-21(19)25(29)33)27(35)37-17-7-9-18(10-8-17)38-28(36)16-6-12-20-22(14-16)26(34)30(4-2)24(20)32/h5-14H,3-4H2,1-2H3
InChIKeyDNNYNYFHWTUTCP-UHFFFAOYSA-N
XLogP3.36
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 53.36
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-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(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
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
[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-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
CID 163569340
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
1,3-bis(4-ethylphenyl)adamantane;ethane;[4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;[4-[4-(4-ethylbenzoyl)oxyphenyl]phenyl] 4-ethylbenzoate;[4-[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(4-ethylphenoxy)carbonylphenyl] 4-ethylbenzoate;methane
CID 161399586
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate (CID 161399587) is [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate is CCN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(CC)C5=O)cc3)cc2C1=O.
What is the InChIKey of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DNNYNYFHWTUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O8/c1-3-29-23(31)19-11-5-15(13-21(19)25(29)33)27(35)37-17-7-9-18(10-8-17)38-28(36)16-6-12-20-22(14-16)26(34)30(4-2)24(20)32/h5-14H,3-4H2,1-2H3.
What are the key properties of [4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate?
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 512.47 g/mol, XLogP of 3.36, 6 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-ethyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 161399587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).