3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

C20H19NO4 — CID 823417

IUPAC3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(C)CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-13(2)10-11-25-20(24)14-8-9-16-17(12-14)19(23)21(18(16)22)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNQPBLIITJNKTOK-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.69
Rot. Bonds5

About 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 823417) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID823417
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(C)CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-13(2)10-11-25-20(24)14-8-9-16-17(12-14)19(23)21(18(16)22)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNQPBLIITJNKTOK-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.69
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

2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1100338
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 823417) is 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is CC(C)CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is NQPBLIITJNKTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13(2)10-11-25-20(24)14-8-9-16-17(12-14)19(23)21(18(16)22)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 823417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).