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

C24H27NO5 — CID 17297493

IUPAC(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(OC)c(/C=C2\CN(C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-25-14-18(10-16-12-20(27-2)6-8-22(16)29-4)24(26)19(15-25)11-17-13-21(28-3)7-9-23(17)30-5/h6-13H,14-15H2,1-5H3/b18-10+,19-11+
InChIKeyWIOGZCWVHRLFBR-XOBNHNQQSA-N
MW409.48 g/mol
LogP3.70
Rot. Bonds6

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

(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 17297493) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID17297493
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(OC)c(/C=C2\CN(C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-25-14-18(10-16-12-20(27-2)6-8-22(16)29-4)24(26)19(15-25)11-17-13-21(28-3)7-9-23(17)30-5/h6-13H,14-15H2,1-5H3/b18-10+,19-11+
InChIKeyWIOGZCWVHRLFBR-XOBNHNQQSA-N
XLogP3.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.70
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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Related Compounds

3,5-Bis(4-methoxybenzylidene)-1-methyl-4-piperidinone
CID 1879302
(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one
CID 11640587
(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 1632646
(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 10831969
4-Piperidinone,5-bis[(4-methoxyphenyl)methylene]-1-(1-oxo-2-propenyl)-
CID 5469428
(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
CID 45280981
(3E,5E)-3,5-bis[(3,5-dimethoxyphenyl)methylidene]piperidin-4-one
CID 76313207
(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]piperidin-4-one
CID 76316753
(3E,5E)-1-methyl-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
CID 1737815
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 1587435
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 2390438
(3E,5E)-3,5-Bis[(4-methoxyphenyl)methylene]-1-(phenylmethyl)-4-piperidinone
CID 5440144

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 17297493) is (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one is COc1ccc(OC)c(/C=C2\CN(C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is WIOGZCWVHRLFBR-XOBNHNQQSA-N. The full InChI is InChI=1S/C24H27NO5/c1-25-14-18(10-16-12-20(27-2)6-8-22(16)29-4)24(26)19(15-25)11-17-13-21(28-3)7-9-23(17)30-5/h6-13H,14-15H2,1-5H3/b18-10+,19-11+.
What are the key properties of (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 409.48 g/mol, XLogP of 3.70, 6 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[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 17297493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).