4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

C23H22F2O4 — CID 91435628

IUPAC4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCc1cc(Oc2cccc(F)c2F)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H22F2O4/c1-10-8-12(28-16-5-3-4-13(24)21(16)25)9-11(2)17(10)20-22(26)18-14-6-7-15(29-14)19(18)23(20)27/h3-5,8-9,14-15,18-20,22,26H,6-7H2,1-2H3
InChIKeyLFZCWTRUCUHBBH-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.19
Rot. Bonds3

About 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 91435628) has the molecular formula C23H22F2O4 and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID91435628
Molecular FormulaC23H22F2O4
Molecular Weight400.42 g/mol
Exact Mass400.15
IUPAC Name4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCc1cc(Oc2cccc(F)c2F)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H22F2O4/c1-10-8-12(28-16-5-3-4-13(24)21(16)25)9-11(2)17(10)20-22(26)18-14-6-7-15(29-14)19(18)23(20)27/h3-5,8-9,14-15,18-20,22,26H,6-7H2,1-2H3
InChIKeyLFZCWTRUCUHBBH-UHFFFAOYSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one with MolForge

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Related Compounds

4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 91180311
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
4-(2,3-difluorophenoxy)-2-methylbenzaldehyde
CID 63038344
3-(2,3-difluorophenoxy)furan
CID 76539749
4-(2,3-difluorophenoxy)benzene-1,2-diamine
CID 106748465
[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 90083983
2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91365828
[3-(2,3-difluorophenoxy)-5-fluorophenyl]methanol
CID 106530200
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
2-chloro-4-(2,3-difluorophenoxy)-5-methylaniline
CID 113334465
2-cyclopropyl-6-(2,3-difluorophenoxy)-5-methylpyrimidin-4-amine
CID 80989930
(1R)-1-[2-(4-bromo-3,5-dimethylphenoxy)-6-fluorophenyl]ethanol
CID 107724964

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (CID 91435628) is 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is Cc1cc(Oc2cccc(F)c2F)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1O.
What is the InChIKey of 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is LFZCWTRUCUHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O4/c1-10-8-12(28-16-5-3-4-13(24)21(16)25)9-11(2)17(10)20-22(26)18-14-6-7-15(29-14)19(18)23(20)27/h3-5,8-9,14-15,18-20,22,26H,6-7H2,1-2H3.
What are the key properties of 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 400.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 91435628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).