5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol

C21H18Cl3NO2 — CID 173058516

IUPAC5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol
SMILESOc1ccc2c(C3CCCNC3Oc3cc(Cl)c(Cl)c(Cl)c3)cccc2c1
InChIInChI=1S/C21H18Cl3NO2/c22-18-10-14(11-19(23)20(18)24)27-21-17(5-2-8-25-21)16-4-1-3-12-9-13(26)6-7-15(12)16/h1,3-4,6-7,9-11,17,21,25-26H,2,5,8H2
InChIKeyFAAOMILEKNZWFE-UHFFFAOYSA-N
MW422.74 g/mol
LogP6.38
Rot. Bonds3

About 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol

5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol (PubChem CID 173058516) has the molecular formula C21H18Cl3NO2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol
PubChem CID173058516
Molecular FormulaC21H18Cl3NO2
Molecular Weight422.74 g/mol
Exact Mass421.04
IUPAC Name5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol
SMILESOc1ccc2c(C3CCCNC3Oc3cc(Cl)c(Cl)c(Cl)c3)cccc2c1
InChIInChI=1S/C21H18Cl3NO2/c22-18-10-14(11-19(23)20(18)24)27-21-17(5-2-8-25-21)16-4-1-3-12-9-13(26)6-7-15(12)16/h1,3-4,6-7,9-11,17,21,25-26H,2,5,8H2
InChIKeyFAAOMILEKNZWFE-UHFFFAOYSA-N
XLogP6.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol?
The IUPAC name of 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol (CID 173058516) is 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol.
What is the SMILES notation for 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol?
The canonical SMILES for 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol is Oc1ccc2c(C3CCCNC3Oc3cc(Cl)c(Cl)c(Cl)c3)cccc2c1.
What is the InChIKey of 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol?
The InChIKey is FAAOMILEKNZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO2/c22-18-10-14(11-19(23)20(18)24)27-21-17(5-2-8-25-21)16-4-1-3-12-9-13(26)6-7-15(12)16/h1,3-4,6-7,9-11,17,21,25-26H,2,5,8H2.
What are the key properties of 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol?
5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol has a molecular weight of 422.74 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4,5-trichlorophenoxy)piperidin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 173058516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).