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

C33H35F5O5 — CID 162552480

IUPAC1-[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
SMILESCCCC(C)C1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4F)c(F)c3)cc2)OC1
InChIInChI=1S/C33H35F5O5/c1-4-6-19(3)23-17-41-29(42-18-23)14-9-20-7-10-21(11-8-20)22-15-25(34)30(26(35)16-22)33(37,38)43-28-13-12-24(27(39)5-2)32(40)31(28)36/h7-8,10-13,15-16,19,23,29,40H,4-6,9,14,17-18H2,1-3H3
InChIKeyKCSKKFRNLUBKLF-UHFFFAOYSA-N
MW606.63 g/mol
LogP8.56
Rot. Bonds12

About 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

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 (PubChem CID 162552480) has the molecular formula C33H35F5O5 and a molecular weight of 606.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162552480
Molecular FormulaC33H35F5O5
Molecular Weight606.63 g/mol
Exact Mass606.24
IUPAC Name1-[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
SMILESCCCC(C)C1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4F)c(F)c3)cc2)OC1
InChIInChI=1S/C33H35F5O5/c1-4-6-19(3)23-17-41-29(42-18-23)14-9-20-7-10-21(11-8-20)22-15-25(34)30(26(35)16-22)33(37,38)43-28-13-12-24(27(39)5-2)32(40)31(28)36/h7-8,10-13,15-16,19,23,29,40H,4-6,9,14,17-18H2,1-3H3
InChIKeyKCSKKFRNLUBKLF-UHFFFAOYSA-N
XLogP8.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
CID 20653777
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one
CID 162552470
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656604
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 158235375
1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991210
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
CID 175685243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)C1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4F)c(F)c3)cc2)OC1.
What is the InChIKey of 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?
The InChIKey is KCSKKFRNLUBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5O5/c1-4-6-19(3)23-17-41-29(42-18-23)14-9-20-7-10-21(11-8-20)22-15-25(34)30(26(35)16-22)33(37,38)43-28-13-12-24(27(39)5-2)32(40)31(28)36/h7-8,10-13,15-16,19,23,29,40H,4-6,9,14,17-18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 606.63 g/mol, XLogP of 8.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162552480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).