1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone

C26H25ClFNO3 — CID 155686156

IUPAC1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
SMILESCc1cc(OCC(=O)N2CCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H25ClFNO3/c1-17-11-22(32-16-26(31)29-9-2-10-29)15-24(27)23(17)14-19-5-8-25(30)20(13-19)12-18-3-6-21(28)7-4-18/h3-8,11,13,15,30H,2,9-10,12,14,16H2,1H3
InChIKeyJCJXTEHLYDSUGK-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.29
Rot. Bonds7

About 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone

1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone (PubChem CID 155686156) has the molecular formula C26H25ClFNO3 and a molecular weight of 453.94 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
PubChem CID155686156
Molecular FormulaC26H25ClFNO3
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Name1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
SMILESCc1cc(OCC(=O)N2CCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H25ClFNO3/c1-17-11-22(32-16-26(31)29-9-2-10-29)15-24(27)23(17)14-19-5-8-25(30)20(13-19)12-18-3-6-21(28)7-4-18/h3-8,11,13,15,30H,2,9-10,12,14,16H2,1H3
InChIKeyJCJXTEHLYDSUGK-UHFFFAOYSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
1-(2-chloro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153638999
1-(2-chloro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153639014
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686146
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-[(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
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155686231

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone (CID 155686156) is 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone is Cc1cc(OCC(=O)N2CCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The InChIKey is JCJXTEHLYDSUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO3/c1-17-11-22(32-16-26(31)29-9-2-10-29)15-24(27)23(17)14-19-5-8-25(30)20(13-19)12-18-3-6-21(28)7-4-18/h3-8,11,13,15,30H,2,9-10,12,14,16H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
1-(azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone has a molecular weight of 453.94 g/mol, XLogP of 5.29, 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-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone is sourced from PubChem (CID 155686156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).