2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone

C27H25Cl2F2NO4 — CID 155686257

IUPAC2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C27H25Cl2F2NO4/c28-23-14-20(35-16-26(34)32-9-2-1-3-10-32)15-24(29)22(23)12-17-7-8-25(33)21(11-17)18-5-4-6-19(13-18)36-27(30)31/h4-8,11,13-15,27,33H,1-3,9-10,12,16H2
InChIKeyJNGFAUCDZQAYOX-UHFFFAOYSA-N
MW536.40 g/mol
LogP6.95
Rot. Bonds8

About 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 155686257) has the molecular formula C27H25Cl2F2NO4 and a molecular weight of 536.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID155686257
Molecular FormulaC27H25Cl2F2NO4
Molecular Weight536.40 g/mol
Exact Mass535.11
IUPAC Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C27H25Cl2F2NO4/c28-23-14-20(35-16-26(34)32-9-2-1-3-10-32)15-24(29)22(23)12-17-7-8-25(33)21(11-17)18-5-4-6-19(13-18)36-27(30)31/h4-8,11,13-15,27,33H,1-3,9-10,12,16H2
InChIKeyJNGFAUCDZQAYOX-UHFFFAOYSA-N
XLogP6.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
CID 134152452
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426692
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426707
2-[2-(4-Fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 146199233
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686146
1-(Azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686156
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 155686158
1-(Azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
CID 155686181
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
CID 155686184
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 155686196
1-(Aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686197
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155686229

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 155686257) is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone is O=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is JNGFAUCDZQAYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F2NO4/c28-23-14-20(35-16-26(34)32-9-2-1-3-10-32)15-24(29)22(23)12-17-7-8-25(33)21(11-17)18-5-4-6-19(13-18)36-27(30)31/h4-8,11,13-15,27,33H,1-3,9-10,12,16H2.
What are the key properties of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 536.40 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 155686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).