ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate

C20H20FNO3 — CID 67045731

IUPACethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(N2Cc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C20H20FNO3/c1-2-25-19(23)5-3-4-14-6-10-17(11-7-14)22-13-15-8-9-16(21)12-18(15)20(22)24/h6-12H,2-5,13H2,1H3
InChIKeyMTDMCDSELBODMO-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.87
Rot. Bonds6

About ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate

ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate (PubChem CID 67045731) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate
PubChem CID67045731
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nameethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(N2Cc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C20H20FNO3/c1-2-25-19(23)5-3-4-14-6-10-17(11-7-14)22-13-15-8-9-16(21)12-18(15)20(22)24/h6-12H,2-5,13H2,1H3
InChIKeyMTDMCDSELBODMO-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The IUPAC name of ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate (CID 67045731) is ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate is CCOC(=O)CCCc1ccc(N2Cc3ccc(F)cc3C2=O)cc1.
What is the InChIKey of ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The InChIKey is MTDMCDSELBODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-2-25-19(23)5-3-4-14-6-10-17(11-7-14)22-13-15-8-9-16(21)12-18(15)20(22)24/h6-12H,2-5,13H2,1H3.
What are the key properties of ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate has a molecular weight of 341.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]butanoate is sourced from PubChem (CID 67045731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).