2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one

C22H24FNO4 — CID 118186551

IUPAC2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cc(O)ccc2CN1CC1CCC(COc2cc(O)cc(F)c2)CC1
InChIInChI=1S/C22H24FNO4/c23-17-7-19(26)9-20(8-17)28-13-15-3-1-14(2-4-15)11-24-12-16-5-6-18(25)10-21(16)22(24)27/h5-10,14-15,25-26H,1-4,11-13H2
InChIKeyKODZLKLIBNVVQP-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.08
Rot. Bonds5

About 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one

2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one (PubChem CID 118186551) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
PubChem CID118186551
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cc(O)ccc2CN1CC1CCC(COc2cc(O)cc(F)c2)CC1
InChIInChI=1S/C22H24FNO4/c23-17-7-19(26)9-20(8-17)28-13-15-3-1-14(2-4-15)11-24-12-16-5-6-18(25)10-21(16)22(24)27/h5-10,14-15,25-26H,1-4,11-13H2
InChIKeyKODZLKLIBNVVQP-UHFFFAOYSA-N
XLogP4.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one (CID 118186551) is 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one is O=C1c2cc(O)ccc2CN1CC1CCC(COc2cc(O)cc(F)c2)CC1.
What is the InChIKey of 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The InChIKey is KODZLKLIBNVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c23-17-7-19(26)9-20(8-17)28-13-15-3-1-14(2-4-15)11-24-12-16-5-6-18(25)10-21(16)22(24)27/h5-10,14-15,25-26H,1-4,11-13H2.
What are the key properties of 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one has a molecular weight of 385.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118186551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).