(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one

C19H13Cl4NO3 — CID 171780917

IUPAC(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)CNC/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H13Cl4NO3/c20-13-3-9(4-14(21)18(13)26)1-11-7-24-8-12(17(11)25)2-10-5-15(22)19(27)16(23)6-10/h1-6,24,26-27H,7-8H2/b11-1+,12-2+
InChIKeyJILRFGYLJUOIJI-NJDSBKIZSA-N
MW445.13 g/mol
LogP5.35
Rot. Bonds2

About (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one

(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one (PubChem CID 171780917) has the molecular formula C19H13Cl4NO3 and a molecular weight of 445.13 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
PubChem CID171780917
Molecular FormulaC19H13Cl4NO3
Molecular Weight445.13 g/mol
Exact Mass442.96
IUPAC Name(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)CNC/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H13Cl4NO3/c20-13-3-9(4-14(21)18(13)26)1-11-7-24-8-12(17(11)25)2-10-5-15(22)19(27)16(23)6-10/h1-6,24,26-27H,7-8H2/b11-1+,12-2+
InChIKeyJILRFGYLJUOIJI-NJDSBKIZSA-N
XLogP5.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.13
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one (CID 171780917) is (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)CNC/C1=C\c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one?
The InChIKey is JILRFGYLJUOIJI-NJDSBKIZSA-N. The full InChI is InChI=1S/C19H13Cl4NO3/c20-13-3-9(4-14(21)18(13)26)1-11-7-24-8-12(17(11)25)2-10-5-15(22)19(27)16(23)6-10/h1-6,24,26-27H,7-8H2/b11-1+,12-2+.
What are the key properties of (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one has a molecular weight of 445.13 g/mol, XLogP of 5.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 171780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).