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

C19H22FNO5 — CID 154714996

IUPACethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C19H22FNO5/c1-3-26-19(25)16(12(2)22)11-13(20)7-6-10-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,13,16H,3,6-7,10-11H2,1-2H3
InChIKeyVMNVFOPIDVOJAR-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.56
Rot. Bonds9

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

ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate (PubChem CID 154714996) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
PubChem CID154714996
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Nameethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C19H22FNO5/c1-3-26-19(25)16(12(2)22)11-13(20)7-6-10-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,13,16H,3,6-7,10-11H2,1-2H3
InChIKeyVMNVFOPIDVOJAR-UHFFFAOYSA-N
XLogP2.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.56
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-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The IUPAC name of ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate (CID 154714996) is ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate.
What is the SMILES notation for ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The canonical SMILES for ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate is CCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
The InChIKey is VMNVFOPIDVOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-3-26-19(25)16(12(2)22)11-13(20)7-6-10-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,13,16H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate?
ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate has a molecular weight of 363.39 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate is sourced from PubChem (CID 154714996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).