1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone

C29H32FNO4 — CID 140911621

IUPAC1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone
SMILESCCOc1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccc(F)cc3O)CC2)cc1
InChIInChI=1S/C29H32FNO4/c1-2-34-24-12-9-21(10-13-24)7-8-22-15-17-31(18-16-22)29(33)20-35-28-6-4-3-5-26(28)25-14-11-23(30)19-27(25)32/h3-6,9-14,19,22,32H,2,7-8,15-18,20H2,1H3
InChIKeyKHGFXFWVFKLCJL-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.85
Rot. Bonds9

About 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone

1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone (PubChem CID 140911621) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone
PubChem CID140911621
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone
SMILESCCOc1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccc(F)cc3O)CC2)cc1
InChIInChI=1S/C29H32FNO4/c1-2-34-24-12-9-21(10-13-24)7-8-22-15-17-31(18-16-22)29(33)20-35-28-6-4-3-5-26(28)25-14-11-23(30)19-27(25)32/h3-6,9-14,19,22,32H,2,7-8,15-18,20H2,1H3
InChIKeyKHGFXFWVFKLCJL-UHFFFAOYSA-N
XLogP5.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone with MolForge

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Related Compounds

(2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-OL
CID 4369569
2-[4-[2-[4-(fluoromethyl)piperidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 89619977
4-[(E)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
CID 127030255
1-(4-Benzylpiperidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 887582
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CID 2538771
1-[(4-Methylphenoxy)acetyl]-4-(4-phenylcyclohexyl)piperazine oxalate
CID 2880017
N-methyl-N-(1-methylpiperidin-4-yl)-2-(2-phenylphenoxy)acetamide;hydrochloride
CID 6602904
4-{8-Fluoro-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[b]oxepin-4-yl}-phenol
CID 44590136
1-[4-(4-Ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(2-fluorophenyl)phenoxy]ethanone
CID 145984154
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
US10934303, Example 4
CID 138493064
Las 30538
CID 132693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone (CID 140911621) is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone is CCOc1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccc(F)cc3O)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone?
The InChIKey is KHGFXFWVFKLCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-2-34-24-12-9-21(10-13-24)7-8-22-15-17-31(18-16-22)29(33)20-35-28-6-4-3-5-26(28)25-14-11-23(30)19-27(25)32/h3-6,9-14,19,22,32H,2,7-8,15-18,20H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone?
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone has a molecular weight of 477.58 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]ethanone is sourced from PubChem (CID 140911621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).