2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone

C28H30FNO3 — CID 140911631

IUPAC2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CCC2CCN(C(=O)COc3c(F)cccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30FNO3/c1-32-24-14-12-21(13-15-24)10-11-22-16-18-30(19-17-22)27(31)20-33-28-25(8-5-9-26(28)29)23-6-3-2-4-7-23/h2-9,12-15,22H,10-11,16-20H2,1H3
InChIKeyBZCOCRMULCDTDL-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.75
Rot. Bonds8

About 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone

2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 140911631) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
PubChem CID140911631
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CCC2CCN(C(=O)COc3c(F)cccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30FNO3/c1-32-24-14-12-21(13-15-24)10-11-22-16-18-30(19-17-22)27(31)20-33-28-25(8-5-9-26(28)29)23-6-3-2-4-7-23/h2-9,12-15,22H,10-11,16-20H2,1H3
InChIKeyBZCOCRMULCDTDL-UHFFFAOYSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[4-(4-Ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
CID 137349228
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
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CID 798572
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CID 887582
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
1-(4-Benzylpiperidin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 6471824
1-(4-Morpholinyl)-2-(4-phenylphenoxy)-1-propanone
CID 2968920
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CID 2927893

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone (CID 140911631) is 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone is COc1ccc(CCC2CCN(C(=O)COc3c(F)cccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is BZCOCRMULCDTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-32-24-14-12-21(13-15-24)10-11-22-16-18-30(19-17-22)27(31)20-33-28-25(8-5-9-26(28)29)23-6-3-2-4-7-23/h2-9,12-15,22H,10-11,16-20H2,1H3.
What are the key properties of 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 447.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-phenylphenoxy)-1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140911631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).