[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H21NO7 — CID 126186693

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO7/c1-3-17-4-9-20(10-5-17)28-25(31)22-13-8-19(14-23(22)26(28)32)27(33)34-15-24(30)18-6-11-21(12-7-18)35-16(2)29/h4-14H,3,15H2,1-2H3
InChIKeySJFUJHNWSVANBY-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.01
Rot. Bonds7

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126186693) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID126186693
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO7/c1-3-17-4-9-20(10-5-17)28-25(31)22-13-8-19(14-23(22)26(28)32)27(33)34-15-24(30)18-6-11-21(12-7-18)35-16(2)29/h4-14H,3,15H2,1-2H3
InChIKeySJFUJHNWSVANBY-UHFFFAOYSA-N
XLogP4.01
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126184103
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126186693) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SJFUJHNWSVANBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO7/c1-3-17-4-9-20(10-5-17)28-25(31)22-13-8-19(14-23(22)26(28)32)27(33)34-15-24(30)18-6-11-21(12-7-18)35-16(2)29/h4-14H,3,15H2,1-2H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126186693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).