(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one

C21H20FNO — CID 134814020

IUPAC(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FNO/c1-15-3-5-16(6-4-15)11-18-13-23(2)14-19(21(18)24)12-17-7-9-20(22)10-8-17/h3-12H,13-14H2,1-2H3/b18-11+,19-12+
InChIKeyHFZQGQJIBBGYQV-GDAWTGGTSA-N
MW321.40 g/mol
LogP4.12
Rot. Bonds2

About (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one

(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 134814020) has the molecular formula C21H20FNO and a molecular weight of 321.40 g/mol. Its IUPAC name is (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID134814020
Molecular FormulaC21H20FNO
Molecular Weight321.40 g/mol
Exact Mass321.15
IUPAC Name(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FNO/c1-15-3-5-16(6-4-15)11-18-13-23(2)14-19(21(18)24)12-17-7-9-20(22)10-8-17/h3-12H,13-14H2,1-2H3/b18-11+,19-12+
InChIKeyHFZQGQJIBBGYQV-GDAWTGGTSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
(3Z,5E)-3-[(4-fluorophenyl)methylidene]-5-[(3Z)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-1-methylpiperidin-4-one
CID 17275088
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 54602249
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652
(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
CID 92857571
(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
CID 134096308
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one (CID 134814020) is (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is HFZQGQJIBBGYQV-GDAWTGGTSA-N. The full InChI is InChI=1S/C21H20FNO/c1-15-3-5-16(6-4-15)11-18-13-23(2)14-19(21(18)24)12-17-7-9-20(22)10-8-17/h3-12H,13-14H2,1-2H3/b18-11+,19-12+.
What are the key properties of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 321.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 134814020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).