[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C35H31NO6 — CID 3504056

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C(C)(C)C)cc4)cc2)C3=O)c1
InChIInChI=1S/C35H31NO6/c1-21-6-7-22(2)29(18-21)31(37)20-41-34(40)23-8-17-28-30(19-23)33(39)36(32(28)38)25-11-15-27(16-12-25)42-26-13-9-24(10-14-26)35(3,4)5/h6-19H,20H2,1-5H3
InChIKeyZBXOPDVIIUJLIP-UHFFFAOYSA-N
MW561.63 g/mol
LogP7.23
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3504056) has the molecular formula C35H31NO6 and a molecular weight of 561.63 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3504056
Molecular FormulaC35H31NO6
Molecular Weight561.63 g/mol
Exact Mass561.22
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C(C)(C)C)cc4)cc2)C3=O)c1
InChIInChI=1S/C35H31NO6/c1-21-6-7-22(2)29(18-21)31(37)20-41-34(40)23-8-17-28-30(19-23)33(39)36(32(28)38)25-11-15-27(16-12-25)42-26-13-9-24(10-14-26)35(3,4)5/h6-19H,20H2,1-5H3
InChIKeyZBXOPDVIIUJLIP-UHFFFAOYSA-N
XLogP7.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 23931664
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3386653
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23856741
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3404740
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
CID 23850109
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3662797
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3504056) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C(C)(C)C)cc4)cc2)C3=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZBXOPDVIIUJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO6/c1-21-6-7-22(2)29(18-21)31(37)20-41-34(40)23-8-17-28-30(19-23)33(39)36(32(28)38)25-11-15-27(16-12-25)42-26-13-9-24(10-14-26)35(3,4)5/h6-19H,20H2,1-5H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 561.63 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3504056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).