2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide

C24H22Cl2FNO3 — CID 155686225

IUPAC2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c([C@H](C)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H22Cl2FNO3/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)29)10-20-21(25)11-18(12-22(20)26)31-13-24(30)28-2/h3-9,11-12,14,29H,10,13H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyPTCDMWUZMOGPFO-CQSZACIVSA-N
MW462.35 g/mol
LogP5.71
Rot. Bonds7

About 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide

2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide (PubChem CID 155686225) has the molecular formula C24H22Cl2FNO3 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
PubChem CID155686225
Molecular FormulaC24H22Cl2FNO3
Molecular Weight462.35 g/mol
Exact Mass461.10
IUPAC Name2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c([C@H](C)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H22Cl2FNO3/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)29)10-20-21(25)11-18(12-22(20)26)31-13-24(30)28-2/h3-9,11-12,14,29H,10,13H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyPTCDMWUZMOGPFO-CQSZACIVSA-N
XLogP5.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Abx-002
CID 132160637
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426692
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426699
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426707
Methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686141
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
Methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 155686196

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide (CID 155686225) is 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1cc(Cl)c(Cc2ccc(O)c([C@H](C)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
The InChIKey is PTCDMWUZMOGPFO-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22Cl2FNO3/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)29)10-20-21(25)11-18(12-22(20)26)31-13-24(30)28-2/h3-9,11-12,14,29H,10,13H2,1-2H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide?
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide has a molecular weight of 462.35 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 155686225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).