(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one

C25H29NO5 — CID 2390438

IUPAC(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/b19-13+,20-14+
InChIKeyRFNXRLVGGAQWGE-IWGRKNQJSA-N
MW423.51 g/mol
LogP4.09
Rot. Bonds7

About (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one

(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one (PubChem CID 2390438) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
PubChem CID2390438
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/b19-13+,20-14+
InChIKeyRFNXRLVGGAQWGE-IWGRKNQJSA-N
XLogP4.09
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
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 (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one (CID 2390438) is (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one is CCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The InChIKey is RFNXRLVGGAQWGE-IWGRKNQJSA-N. The full InChI is InChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/b19-13+,20-14+.
What are the key properties of (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one has a molecular weight of 423.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one is sourced from PubChem (CID 2390438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).