1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

C32H48F2O4 — CID 158235375

IUPAC1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC(C)C1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C32H48F2O4/c1-4-6-21(3)25-13-18-31(37-20-25)24-9-7-22(8-10-24)23-11-14-26(15-12-23)32(33,34)38-27-16-17-28(29(35)5-2)30(36)19-27/h16-17,19,21-26,31,36H,4-15,18,20H2,1-3H3
InChIKeyGEWYEZKWARQYFI-UHFFFAOYSA-N
MW534.73 g/mol
LogP8.80
Rot. Bonds10

About 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (PubChem CID 158235375) has the molecular formula C32H48F2O4 and a molecular weight of 534.73 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
PubChem CID158235375
Molecular FormulaC32H48F2O4
Molecular Weight534.73 g/mol
Exact Mass534.35
IUPAC Name1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC(C)C1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C32H48F2O4/c1-4-6-21(3)25-13-18-31(37-20-25)24-9-7-22(8-10-24)23-11-14-26(15-12-23)32(33,34)38-27-16-17-28(29(35)5-2)30(36)19-27/h16-17,19,21-26,31,36H,4-15,18,20H2,1-3H3
InChIKeyGEWYEZKWARQYFI-UHFFFAOYSA-N
XLogP8.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461
6-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]cyclohexyl]oxan-3-ol
CID 145421674
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
CID 162561142
1-[4-[[2,6-difluoro-4-[4-[2-(5-pentan-2-yl-1,3-dioxan-2-yl)ethyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-2-hydroxyphenyl]propan-1-one
CID 162552480
1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 58942512
5-cyclopentyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]oxane;5-cyclopentyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]oxane;5-cyclopentyl-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]oxane
CID 159454784
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-[2-hydroxy-4-[5-(4-propylcyclohexyl)oxan-2-yl]phenyl]butan-1-one
CID 58942424

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The IUPAC name of 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (CID 158235375) is 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is CCCC(C)C1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1.
What is the InChIKey of 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The InChIKey is GEWYEZKWARQYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2O4/c1-4-6-21(3)25-13-18-31(37-20-25)24-9-7-22(8-10-24)23-11-14-26(15-12-23)32(33,34)38-27-16-17-28(29(35)5-2)30(36)19-27/h16-17,19,21-26,31,36H,4-15,18,20H2,1-3H3.
What are the key properties of 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one has a molecular weight of 534.73 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is sourced from PubChem (CID 158235375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).