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

C29H30Cl2FNO3 — CID 155686196

IUPAC2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCCC3)cc2Cl)ccc1O
InChIInChI=1S/C29H30Cl2FNO3/c1-2-23(20-7-9-21(32)10-8-20)24-14-19(6-11-28(24)34)15-25-26(30)16-22(17-27(25)31)36-18-29(35)33-12-4-3-5-13-33/h6-11,14,16-17,23,34H,2-5,12-13,15,18H2,1H3
InChIKeyQIKWKFZDHKPLBI-UHFFFAOYSA-N
MW530.47 g/mol
LogP7.36
Rot. Bonds8

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

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 155686196) has the molecular formula C29H30Cl2FNO3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID155686196
Molecular FormulaC29H30Cl2FNO3
Molecular Weight530.47 g/mol
Exact Mass529.16
IUPAC Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCCC3)cc2Cl)ccc1O
InChIInChI=1S/C29H30Cl2FNO3/c1-2-23(20-7-9-21(32)10-8-20)24-14-19(6-11-28(24)34)15-25-26(30)16-22(17-27(25)31)36-18-29(35)33-12-4-3-5-13-33/h6-11,14,16-17,23,34H,2-5,12-13,15,18H2,1H3
InChIKeyQIKWKFZDHKPLBI-UHFFFAOYSA-N
XLogP7.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Abx-002
CID 132160637
2-(3-Chlorophenoxy)-1-[4-(4-fluorophenyl)piperidin-1-yl]ethanone
CID 44765798
2-(3-Chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 46704723
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
1-[4-[2-(4-Ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone
CID 140911621
2-(2-Fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911631
2-(4-Fluoro-2-phenylphenoxy)-1-[4-hydroxy-4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911673
2-[2-(4-Fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-(5-fluoro-2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911726
2-[2-(4-Fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 140911754
1-[4-[2-(3,5-Difluoro-4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911777

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 155686196) is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone is CCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCCC3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is QIKWKFZDHKPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FNO3/c1-2-23(20-7-9-21(32)10-8-20)24-14-19(6-11-28(24)34)15-25-26(30)16-22(17-27(25)31)36-18-29(35)33-12-4-3-5-13-33/h6-11,14,16-17,23,34H,2-5,12-13,15,18H2,1H3.
What are the key properties of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 530.47 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 155686196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).