4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid

C21H26FNO6 — CID 118160975

IUPAC4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H26FNO6/c1-12(29-18(27)9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)20(22)19(15)21(23)28/h6-7,12-14,24H,2-5,8-11H2,1H3,(H,25,26)
InChIKeyKEVLCGQORPBWTR-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.09
Rot. Bonds7

About 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid

4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid (PubChem CID 118160975) has the molecular formula C21H26FNO6 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid
PubChem CID118160975
Molecular FormulaC21H26FNO6
Molecular Weight407.44 g/mol
Exact Mass407.17
IUPAC Name4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H26FNO6/c1-12(29-18(27)9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)20(22)19(15)21(23)28/h6-7,12-14,24H,2-5,8-11H2,1H3,(H,25,26)
InChIKeyKEVLCGQORPBWTR-UHFFFAOYSA-N
XLogP3.09
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid (CID 118160975) is 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid is CC(OC(=O)CCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid?
The InChIKey is KEVLCGQORPBWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO6/c1-12(29-18(27)9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)20(22)19(15)21(23)28/h6-7,12-14,24H,2-5,8-11H2,1H3,(H,25,26).
What are the key properties of 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid?
4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid has a molecular weight of 407.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118160975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).