3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C20H17Cl2NO4 — CID 1100338

IUPAC3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)CCOC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)6-7-27-20(26)12-4-3-5-13(8-12)23-18(24)14-9-16(21)17(22)10-15(14)19(23)25/h3-5,8-11H,6-7H2,1-2H3
InChIKeyGPUBNNPBHVIFCZ-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.00
Rot. Bonds5

About 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1100338) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1100338
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)CCOC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)6-7-27-20(26)12-4-3-5-13(8-12)23-18(24)14-9-16(21)17(22)10-15(14)19(23)25/h3-5,8-11H,6-7H2,1-2H3
InChIKeyGPUBNNPBHVIFCZ-UHFFFAOYSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183257
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183259
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 1100338) is 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is CC(C)CCOC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1.
What is the InChIKey of 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is GPUBNNPBHVIFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-11(2)6-7-27-20(26)12-4-3-5-13(8-12)23-18(24)14-9-16(21)17(22)10-15(14)19(23)25/h3-5,8-11H,6-7H2,1-2H3.
What are the key properties of 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 406.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).