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

C26H31NO5 — CID 2053775

IUPAC(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3/b20-14+,21-15+
InChIKeyTUTNWNLXFZPBGL-OZNQKUEASA-N
MW437.54 g/mol
LogP4.48
Rot. Bonds8

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

(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 2053775) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID2053775
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3/b20-14+,21-15+
InChIKeyTUTNWNLXFZPBGL-OZNQKUEASA-N
XLogP4.48
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.48
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-propylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 2053775) is (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCN1C/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-propylpiperidin-4-one?
The InChIKey is TUTNWNLXFZPBGL-OZNQKUEASA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3/b20-14+,21-15+.
What are the key properties of (3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 437.54 g/mol, XLogP of 4.48, 8 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-propylpiperidin-4-one is sourced from PubChem (CID 2053775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).