(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H20ClNO5 — CID 1218325

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1Cl
InChIInChI=1S/C22H20ClNO5/c1-12-5-7-14(10-17(12)23)24-19(26)15-8-6-13(9-16(15)20(24)27)21(28)29-11-18(25)22(2,3)4/h5-10H,11H2,1-4H3
InChIKeyMAJLCBPMNWMYDP-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.22
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1218325) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1218325
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1Cl
InChIInChI=1S/C22H20ClNO5/c1-12-5-7-14(10-17(12)23)24-19(26)15-8-6-13(9-16(15)20(24)27)21(28)29-11-18(25)22(2,3)4/h5-10H,11H2,1-4H3
InChIKeyMAJLCBPMNWMYDP-UHFFFAOYSA-N
XLogP4.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[4-(2,6-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3662797
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216476
(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3844719
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3386653
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1218325) is (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1Cl.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MAJLCBPMNWMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-12-5-7-14(10-17(12)23)24-19(26)15-8-6-13(9-16(15)20(24)27)21(28)29-11-18(25)22(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1218325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).