ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate

C24H24FNO5 — CID 154715443

IUPACethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H24FNO5/c1-2-31-24(30)20(21(27)16-9-4-3-5-10-16)15-17(25)11-8-14-26-22(28)18-12-6-7-13-19(18)23(26)29/h3-7,9-10,12-13,17,20H,2,8,11,14-15H2,1H3
InChIKeyOUJQUCGWXBHDGL-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.85
Rot. Bonds10

About ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate

ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate (PubChem CID 154715443) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
PubChem CID154715443
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H24FNO5/c1-2-31-24(30)20(21(27)16-9-4-3-5-10-16)15-17(25)11-8-14-26-22(28)18-12-6-7-13-19(18)23(26)29/h3-7,9-10,12-13,17,20H,2,8,11,14-15H2,1H3
InChIKeyOUJQUCGWXBHDGL-UHFFFAOYSA-N
XLogP3.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The IUPAC name of ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate (CID 154715443) is ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate.
What is the SMILES notation for ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The canonical SMILES for ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate is CCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The InChIKey is OUJQUCGWXBHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-2-31-24(30)20(21(27)16-9-4-3-5-10-16)15-17(25)11-8-14-26-22(28)18-12-6-7-13-19(18)23(26)29/h3-7,9-10,12-13,17,20H,2,8,11,14-15H2,1H3.
What are the key properties of ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate has a molecular weight of 425.46 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate is sourced from PubChem (CID 154715443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).