(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one

C28H31NO — CID 118107894

IUPAC(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one
SMILESC#CCN1C/C(=C/c2ccc(CCC)cc2)C(=O)/C(=C/c2ccc(CCC)cc2)C1
InChIInChI=1S/C28H31NO/c1-4-7-22-9-13-24(14-10-22)18-26-20-29(17-6-3)21-27(28(26)30)19-25-15-11-23(8-5-2)12-16-25/h3,9-16,18-19H,4-5,7-8,17,20-21H2,1-2H3/b26-18-,27-19+
InChIKeyQXEHAZDUXNAYJY-SZNZDIFOSA-N
MW397.56 g/mol
LogP5.58
Rot. Bonds7

About (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one

(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one (PubChem CID 118107894) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one
PubChem CID118107894
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one
SMILESC#CCN1C/C(=C/c2ccc(CCC)cc2)C(=O)/C(=C/c2ccc(CCC)cc2)C1
InChIInChI=1S/C28H31NO/c1-4-7-22-9-13-24(14-10-22)18-26-20-29(17-6-3)21-27(28(26)30)19-25-15-11-23(8-5-2)12-16-25/h3,9-16,18-19H,4-5,7-8,17,20-21H2,1-2H3/b26-18-,27-19+
InChIKeyQXEHAZDUXNAYJY-SZNZDIFOSA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
CID 134096308
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 2382709
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one (CID 118107894) is (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one is C#CCN1C/C(=C/c2ccc(CCC)cc2)C(=O)/C(=C/c2ccc(CCC)cc2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one?
The InChIKey is QXEHAZDUXNAYJY-SZNZDIFOSA-N. The full InChI is InChI=1S/C28H31NO/c1-4-7-22-9-13-24(14-10-22)18-26-20-29(17-6-3)21-27(28(26)30)19-25-15-11-23(8-5-2)12-16-25/h3,9-16,18-19H,4-5,7-8,17,20-21H2,1-2H3/b26-18-,27-19+.
What are the key properties of (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one?
(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one has a molecular weight of 397.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one is sourced from PubChem (CID 118107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).