2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one

C19H19Cl2NO3 — CID 15999028

IUPAC2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2cc(Cl)ccc2O)NC1c1cc(Cl)ccc1O
InChIInChI=1S/C19H19Cl2NO3/c1-9-17(13-7-11(20)3-5-15(13)23)22-18(10(2)19(9)25)14-8-12(21)4-6-16(14)24/h3-10,17-18,22-24H,1-2H3
InChIKeyYBLSMVRDZNJMBC-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.63
Rot. Bonds2

About 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one

2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one (PubChem CID 15999028) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
PubChem CID15999028
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2cc(Cl)ccc2O)NC1c1cc(Cl)ccc1O
InChIInChI=1S/C19H19Cl2NO3/c1-9-17(13-7-11(20)3-5-15(13)23)22-18(10(2)19(9)25)14-8-12(21)4-6-16(14)24/h3-10,17-18,22-24H,1-2H3
InChIKeyYBLSMVRDZNJMBC-UHFFFAOYSA-N
XLogP4.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The IUPAC name of 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one (CID 15999028) is 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one.
What is the SMILES notation for 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The canonical SMILES for 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one is CC1C(=O)C(C)C(c2cc(Cl)ccc2O)NC1c1cc(Cl)ccc1O.
What is the InChIKey of 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
The InChIKey is YBLSMVRDZNJMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-9-17(13-7-11(20)3-5-15(13)23)22-18(10(2)19(9)25)14-8-12(21)4-6-16(14)24/h3-10,17-18,22-24H,1-2H3.
What are the key properties of 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one?
2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one has a molecular weight of 380.27 g/mol, XLogP of 4.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-chloro-2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one is sourced from PubChem (CID 15999028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).