4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine

C23H29ClFNO3 — CID 121418407

IUPAC4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine
SMILESCC(C)Oc1ccc(F)cc1OCCN1CCC(C)(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClFNO3/c1-17(2)28-21-9-6-19(25)16-22(21)27-15-14-26-12-10-23(3,11-13-26)29-20-7-4-18(24)5-8-20/h4-9,16-17H,10-15H2,1-3H3
InChIKeyDXPQTANMQOHSGS-UHFFFAOYSA-N
MW421.94 g/mol
LogP5.58
Rot. Bonds8

About 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine

4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine (PubChem CID 121418407) has the molecular formula C23H29ClFNO3 and a molecular weight of 421.94 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine
PubChem CID121418407
Molecular FormulaC23H29ClFNO3
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine
SMILESCC(C)Oc1ccc(F)cc1OCCN1CCC(C)(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClFNO3/c1-17(2)28-21-9-6-19(25)16-22(21)27-15-14-26-12-10-23(3,11-13-26)29-20-7-4-18(24)5-8-20/h4-9,16-17H,10-15H2,1-3H3
InChIKeyDXPQTANMQOHSGS-UHFFFAOYSA-N
XLogP5.58
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine?
The IUPAC name of 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine (CID 121418407) is 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine?
The canonical SMILES for 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine is CC(C)Oc1ccc(F)cc1OCCN1CCC(C)(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine?
The InChIKey is DXPQTANMQOHSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO3/c1-17(2)28-21-9-6-19(25)16-22(21)27-15-14-26-12-10-23(3,11-13-26)29-20-7-4-18(24)5-8-20/h4-9,16-17H,10-15H2,1-3H3.
What are the key properties of 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine?
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine has a molecular weight of 421.94 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine is sourced from PubChem (CID 121418407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).