[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H19NO7 — CID 1216669

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(C)=O)c2)C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-15(28)17-4-3-5-19(12-17)27-24(30)21-11-8-18(13-22(21)25(27)31)26(32)34-14-23(29)16-6-9-20(33-2)10-7-16/h3-13H,14H2,1-2H3
InChIKeyHHWJNSYWOYRAKU-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.74
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1216669) has the molecular formula C26H19NO7 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1216669
Molecular FormulaC26H19NO7
Molecular Weight457.44 g/mol
Exact Mass457.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(C)=O)c2)C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-15(28)17-4-3-5-19(12-17)27-24(30)21-11-8-18(13-22(21)25(27)31)26(32)34-14-23(29)16-6-9-20(33-2)10-7-16/h3-13H,14H2,1-2H3
InChIKeyHHWJNSYWOYRAKU-UHFFFAOYSA-N
XLogP3.74
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126184103
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135897
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135900
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3404740

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1216669) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(C)=O)c2)C3=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HHWJNSYWOYRAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO7/c1-15(28)17-4-3-5-19(12-17)27-24(30)21-11-8-18(13-22(21)25(27)31)26(32)34-14-23(29)16-6-9-20(33-2)10-7-16/h3-13H,14H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1216669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).