diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate

C28H30FNO7 — CID 135031558

IUPACdiethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
SMILESCCOC(=O)C(CCCC(CCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C28H30FNO7/c1-3-36-27(34)23(28(35)37-4-2)11-7-8-20(16-17-24(31)18-12-14-19(29)15-13-18)30-25(32)21-9-5-6-10-22(21)26(30)33/h5-6,9-10,12-15,20,23H,3-4,7-8,11,16-17H2,1-2H3
InChIKeyUCFPQIYMYAFZBU-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.37
Rot. Bonds13

About diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate

diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate (PubChem CID 135031558) has the molecular formula C28H30FNO7 and a molecular weight of 511.55 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
PubChem CID135031558
Molecular FormulaC28H30FNO7
Molecular Weight511.55 g/mol
Exact Mass511.20
IUPAC Namediethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
SMILESCCOC(=O)C(CCCC(CCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C28H30FNO7/c1-3-36-27(34)23(28(35)37-4-2)11-7-8-20(16-17-24(31)18-12-14-19(29)15-13-18)30-25(32)21-9-5-6-10-22(21)26(30)33/h5-6,9-10,12-15,20,23H,3-4,7-8,11,16-17H2,1-2H3
InChIKeyUCFPQIYMYAFZBU-UHFFFAOYSA-N
XLogP4.37
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
(1,3-Dioxoisoindolin-2-yl)methyl cyclohexanecarboxylate
CID 895881
2-(4-Fluorophenyl)-2-oxoethyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 2146201
Phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2875817
(1,3-Dioxoisoindol-2-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759106
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-(4-fluoro-phenyl)-propionic acid
CID 3816170
3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
CID 162643646
Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate
CID 701239
3-(1,3-Dioxoisoindol-2-yl)propyl-(7-ethoxy-7-oxoheptyl)-dimethylazanium
CID 44279675

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate?
The IUPAC name of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate (CID 135031558) is diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate is CCOC(=O)C(CCCC(CCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate?
The InChIKey is UCFPQIYMYAFZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO7/c1-3-36-27(34)23(28(35)37-4-2)11-7-8-20(16-17-24(31)18-12-14-19(29)15-13-18)30-25(32)21-9-5-6-10-22(21)26(30)33/h5-6,9-10,12-15,20,23H,3-4,7-8,11,16-17H2,1-2H3.
What are the key properties of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate?
diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate has a molecular weight of 511.55 g/mol, XLogP of 4.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate is sourced from PubChem (CID 135031558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).