[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C23H23NO6 — CID 2902858

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)30-13-20(25)15-8-10-16(29-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3
InChIKeyBVXULLUVJKJSDE-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.13
Rot. Bonds8

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2902858) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2902858
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)30-13-20(25)15-8-10-16(29-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3
InChIKeyBVXULLUVJKJSDE-UHFFFAOYSA-N
XLogP3.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
2-acetyl-4-methylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 733522
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2,5-dimethylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2193449
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24980588
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815658

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2902858) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is BVXULLUVJKJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)30-13-20(25)15-8-10-16(29-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 409.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2902858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).