(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one

C24H27NO5 — CID 121461112

IUPAC(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1cccc(OC)c1/C=C1\CN(C)C/C(=C\c2c(OC)cccc2OC)C1=O
InChIInChI=1S/C24H27NO5/c1-25-14-16(12-18-20(27-2)8-6-9-21(18)28-3)24(26)17(15-25)13-19-22(29-4)10-7-11-23(19)30-5/h6-13H,14-15H2,1-5H3/b16-12+,17-13+
InChIKeyVOOPMNHWQHOCSZ-UNZYHPAISA-N
MW409.48 g/mol
LogP3.70
Rot. Bonds6

About (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 121461112) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID121461112
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1cccc(OC)c1/C=C1\CN(C)C/C(=C\c2c(OC)cccc2OC)C1=O
InChIInChI=1S/C24H27NO5/c1-25-14-16(12-18-20(27-2)8-6-9-21(18)28-3)24(26)17(15-25)13-19-22(29-4)10-7-11-23(19)30-5/h6-13H,14-15H2,1-5H3/b16-12+,17-13+
InChIKeyVOOPMNHWQHOCSZ-UNZYHPAISA-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

(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
CID 145116223
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
CID 717827
(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one
CID 156783573
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 121461112) is (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one is COc1cccc(OC)c1/C=C1\CN(C)C/C(=C\c2c(OC)cccc2OC)C1=O.
What is the InChIKey of (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is VOOPMNHWQHOCSZ-UNZYHPAISA-N. The full InChI is InChI=1S/C24H27NO5/c1-25-14-16(12-18-20(27-2)8-6-9-21(18)28-3)24(26)17(15-25)13-19-22(29-4)10-7-11-23(19)30-5/h6-13H,14-15H2,1-5H3/b16-12+,17-13+.
What are the key properties of (3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,6-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[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 121461112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).