ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate

C26H23NO4 — CID 134973839

IUPACethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(C)cc2CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO4/c1-4-31-26(30)19-11-9-18(10-12-19)23-14-17(3)16(2)13-20(23)15-27-24(28)21-7-5-6-8-22(21)25(27)29/h5-14H,4,15H2,1-3H3
InChIKeyDCXQNVXYQAMJQU-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.94
Rot. Bonds5

About ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate

ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate (PubChem CID 134973839) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate
PubChem CID134973839
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(C)cc2CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO4/c1-4-31-26(30)19-11-9-18(10-12-19)23-14-17(3)16(2)13-20(23)15-27-24(28)21-7-5-6-8-22(21)25(27)29/h5-14H,4,15H2,1-3H3
InChIKeyDCXQNVXYQAMJQU-UHFFFAOYSA-N
XLogP4.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.94
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-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 3143222
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
2-(4-Carboxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 777054
MS-2764
CID 3796131

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate?
The IUPAC name of ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate (CID 134973839) is ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate?
The canonical SMILES for ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate is CCOC(=O)c1ccc(-c2cc(C)c(C)cc2CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate?
The InChIKey is DCXQNVXYQAMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-4-31-26(30)19-11-9-18(10-12-19)23-14-17(3)16(2)13-20(23)15-27-24(28)21-7-5-6-8-22(21)25(27)29/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate?
ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate is sourced from PubChem (CID 134973839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).