(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H21NO6 — CID 16569951

IUPAC(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCOC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C22H21NO6/c1-3-4-11-28-19(24)13-29-22(27)15-9-10-16-17(12-15)21(26)23(20(16)25)18-8-6-5-7-14(18)2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyFVNVFZJTXODEEV-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.30
Rot. Bonds7

About (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16569951) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID16569951
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCOC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C22H21NO6/c1-3-4-11-28-19(24)13-29-22(27)15-9-10-16-17(12-15)21(26)23(20(16)25)18-8-6-5-7-14(18)2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyFVNVFZJTXODEEV-UHFFFAOYSA-N
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 16569951) is (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCCOC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O.
What is the InChIKey of (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FVNVFZJTXODEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-4-11-28-19(24)13-29-22(27)15-9-10-16-17(12-15)21(26)23(20(16)25)18-8-6-5-7-14(18)2/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16569951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).