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

C34H27NO3 — CID 134096311

IUPAC(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccc(C(=O)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C34H27NO3/c1-35-22-30(20-24-12-16-28(17-13-24)32(36)26-8-4-2-5-9-26)34(38)31(23-35)21-25-14-18-29(19-15-25)33(37)27-10-6-3-7-11-27/h2-21H,22-23H2,1H3/b30-20+,31-21+
InChIKeyLAGSMKDBYDWJFK-OQIGUVFWSA-N
MW497.59 g/mol
LogP6.13
Rot. Bonds6

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

(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 134096311) has the molecular formula C34H27NO3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID134096311
Molecular FormulaC34H27NO3
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccc(C(=O)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C34H27NO3/c1-35-22-30(20-24-12-16-28(17-13-24)32(36)26-8-4-2-5-9-26)34(38)31(23-35)21-25-14-18-29(19-15-25)33(37)27-10-6-3-7-11-27/h2-21H,22-23H2,1H3/b30-20+,31-21+
InChIKeyLAGSMKDBYDWJFK-OQIGUVFWSA-N
XLogP6.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
CID 92857571
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
CID 134096308
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one (CID 134096311) is (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one is CN1C/C(=C\c2ccc(C(=O)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(C(=O)c3ccccc3)cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is LAGSMKDBYDWJFK-OQIGUVFWSA-N. The full InChI is InChI=1S/C34H27NO3/c1-35-22-30(20-24-12-16-28(17-13-24)32(36)26-8-4-2-5-9-26)34(38)31(23-35)21-25-14-18-29(19-15-25)33(37)27-10-6-3-7-11-27/h2-21H,22-23H2,1H3/b30-20+,31-21+.
What are the key properties of (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 497.59 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 134096311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).