(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate

C18H15Cl4NO2 — CID 167316206

IUPAC(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H15Cl4NO2/c19-13-10-12(14(20)16(22)15(13)21)17(24)25-18(6-8-23-9-7-18)11-4-2-1-3-5-11/h1-5,10,23H,6-9H2
InChIKeyYLHRUMMASOFHEF-UHFFFAOYSA-N
MW419.14 g/mol
LogP5.74
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate

(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate (PubChem CID 167316206) has the molecular formula C18H15Cl4NO2 and a molecular weight of 419.14 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
PubChem CID167316206
Molecular FormulaC18H15Cl4NO2
Molecular Weight419.14 g/mol
Exact Mass416.99
IUPAC Name(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H15Cl4NO2/c19-13-10-12(14(20)16(22)15(13)21)17(24)25-18(6-8-23-9-7-18)11-4-2-1-3-5-11/h1-5,10,23H,6-9H2
InChIKeyYLHRUMMASOFHEF-UHFFFAOYSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate (CID 167316206) is (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate?
The InChIKey is YLHRUMMASOFHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4NO2/c19-13-10-12(14(20)16(22)15(13)21)17(24)25-18(6-8-23-9-7-18)11-4-2-1-3-5-11/h1-5,10,23H,6-9H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate?
(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate has a molecular weight of 419.14 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate is sourced from PubChem (CID 167316206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).