1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone

C26H24Cl2FNO3 — CID 155686181

IUPAC1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
SMILESCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCC3)cc2Cl)ccc1O
InChIInChI=1S/C26H24Cl2FNO3/c1-16(18-4-6-19(29)7-5-18)21-11-17(3-8-25(21)31)12-22-23(27)13-20(14-24(22)28)33-15-26(32)30-9-2-10-30/h3-8,11,13-14,16,31H,2,9-10,12,15H2,1H3
InChIKeyMTCWOYSRGZUCIU-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.19
Rot. Bonds7

About 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone

1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone (PubChem CID 155686181) has the molecular formula C26H24Cl2FNO3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
PubChem CID155686181
Molecular FormulaC26H24Cl2FNO3
Molecular Weight488.39 g/mol
Exact Mass487.11
IUPAC Name1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
SMILESCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCC3)cc2Cl)ccc1O
InChIInChI=1S/C26H24Cl2FNO3/c1-16(18-4-6-19(29)7-5-18)21-11-17(3-8-25(21)31)12-22-23(27)13-20(14-24(22)28)33-15-26(32)30-9-2-10-30/h3-8,11,13-14,16,31H,2,9-10,12,15H2,1H3
InChIKeyMTCWOYSRGZUCIU-UHFFFAOYSA-N
XLogP6.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.19
H-Bond Donors ≤ 51
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-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426707
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
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-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
CID 155686225
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 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone (CID 155686181) is 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone is CC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCC3)cc2Cl)ccc1O.
What is the InChIKey of 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone?
The InChIKey is MTCWOYSRGZUCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FNO3/c1-16(18-4-6-19(29)7-5-18)21-11-17(3-8-25(21)31)12-22-23(27)13-20(14-24(22)28)33-15-26(32)30-9-2-10-30/h3-8,11,13-14,16,31H,2,9-10,12,15H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone?
1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone has a molecular weight of 488.39 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone is sourced from PubChem (CID 155686181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).