[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

C39H34N2O8 — CID 170245945

IUPAC[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
SMILESCCN1C(=O)c2ccc(C(=O)Oc3c(C)cc(-c4cc(C)c(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)c(C)c4C)c(C)c3C)cc2C1=O
InChIInChI=1S/C39H34N2O8/c1-9-41-36(44)27-13-11-25(17-31(27)37(41)45)39(47)49-33-19(3)15-29(21(5)23(33)7)28-14-18(2)32(22(6)20(28)4)48-38(46)24-10-12-26-30(16-24)35(43)40(8)34(26)42/h10-17H,9H2,1-8H3
InChIKeyZYYHBLFUPZUNRY-UHFFFAOYSA-N
MW658.71 g/mol
LogP6.48
Rot. Bonds6

About [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

[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 (PubChem CID 170245945) has the molecular formula C39H34N2O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170245945
Molecular FormulaC39H34N2O8
Molecular Weight658.71 g/mol
Exact Mass658.23
IUPAC Name[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
SMILESCCN1C(=O)c2ccc(C(=O)Oc3c(C)cc(-c4cc(C)c(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)c(C)c4C)c(C)c3C)cc2C1=O
InChIInChI=1S/C39H34N2O8/c1-9-41-36(44)27-13-11-25(17-31(27)37(41)45)39(47)49-33-19(3)15-29(21(5)23(33)7)28-14-18(2)32(22(6)20(28)4)48-38(46)24-10-12-26-30(16-24)35(43)40(8)34(26)42/h10-17H,9H2,1-8H3
InChIKeyZYYHBLFUPZUNRY-UHFFFAOYSA-N
XLogP6.48
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 56.48
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-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 9324325
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 47362369
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
2-ethyl-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;N-ethyl-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 159056671
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN1C(=O)c2ccc(C(=O)Oc3c(C)cc(-c4cc(C)c(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)c(C)c4C)c(C)c3C)cc2C1=O.
What is the InChIKey of [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?
The InChIKey is ZYYHBLFUPZUNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O8/c1-9-41-36(44)27-13-11-25(17-31(27)37(41)45)39(47)49-33-19(3)15-29(21(5)23(33)7)28-14-18(2)32(22(6)20(28)4)48-38(46)24-10-12-26-30(16-24)35(43)40(8)34(26)42/h10-17H,9H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 658.71 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170245945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).