(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C29H27NO6 — CID 3662797

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(C)c1Oc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1
InChIInChI=1S/C29H27NO6/c1-17-7-6-8-18(2)25(17)36-21-12-10-20(11-13-21)30-26(32)22-14-9-19(15-23(22)27(30)33)28(34)35-16-24(31)29(3,4)5/h6-15H,16H2,1-5H3
InChIKeyISFFNMBEKPXDJU-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.67
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3662797) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3662797
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(C)c1Oc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1
InChIInChI=1S/C29H27NO6/c1-17-7-6-8-18(2)25(17)36-21-12-10-20(11-13-21)30-26(32)22-14-9-19(15-23(22)27(30)33)28(34)35-16-24(31)29(3,4)5/h6-15H,16H2,1-5H3
InChIKeyISFFNMBEKPXDJU-UHFFFAOYSA-N
XLogP5.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.67
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

(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218325
(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3844719
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3504056
[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
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3662797) is (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(C)c1Oc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ISFFNMBEKPXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-17-7-6-8-18(2)25(17)36-21-12-10-20(11-13-21)30-26(32)22-14-9-19(15-23(22)27(30)33)28(34)35-16-24(31)29(3,4)5/h6-15H,16H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3662797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).