(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one

C23H25NO5 — CID 2376815

IUPAC(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
InChIInChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+
InChIKeyUDVWXXKUVFFLEB-BUOZRGFLSA-N
MW395.46 g/mol
LogP3.49
Rot. Bonds5

About (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one

(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 2376815) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID2376815
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
InChIInChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+
InChIKeyUDVWXXKUVFFLEB-BUOZRGFLSA-N
XLogP3.49
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one (CID 2376815) is (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one is CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1.
What is the InChIKey of (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is UDVWXXKUVFFLEB-BUOZRGFLSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+.
What are the key properties of (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 2376815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).