(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one

C46H36N2O4 — CID 70685306

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)c2cccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)c2)C/C1=C\c1ccccc1
InChIInChI=1S/C46H36N2O4/c49-43-39(24-33-14-5-1-6-15-33)29-47(30-40(43)25-34-16-7-2-8-17-34)45(51)37-22-13-23-38(28-37)46(52)48-31-41(26-35-18-9-3-10-19-35)44(50)42(32-48)27-36-20-11-4-12-21-36/h1-28H,29-32H2/b39-24+,40-25+,41-26+,42-27+
InChIKeyKQRDMXZSXCXAAZ-VFJYAMTASA-N
MW680.80 g/mol
LogP8.07
Rot. Bonds6

About (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one (PubChem CID 70685306) has the molecular formula C46H36N2O4 and a molecular weight of 680.80 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
PubChem CID70685306
Molecular FormulaC46H36N2O4
Molecular Weight680.80 g/mol
Exact Mass680.27
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)c2cccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)c2)C/C1=C\c1ccccc1
InChIInChI=1S/C46H36N2O4/c49-43-39(24-33-14-5-1-6-15-33)29-47(30-40(43)25-34-16-7-2-8-17-34)45(51)37-22-13-23-38(28-37)46(52)48-31-41(26-35-18-9-3-10-19-35)44(50)42(32-48)27-36-20-11-4-12-21-36/h1-28H,29-32H2/b39-24+,40-25+,41-26+,42-27+
InChIKeyKQRDMXZSXCXAAZ-VFJYAMTASA-N
XLogP8.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 58.07
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

(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69051448
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
CID 134096311
phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate
CID 166176861
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
CID 12046374
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
CID 177480128
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
4-benzoylmorpholine-2,6-dione
CID 53273549
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one (CID 70685306) is (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one is O=C1/C(=C/c2ccccc2)CN(C(=O)c2cccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)c2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one?
The InChIKey is KQRDMXZSXCXAAZ-VFJYAMTASA-N. The full InChI is InChI=1S/C46H36N2O4/c49-43-39(24-33-14-5-1-6-15-33)29-47(30-40(43)25-34-16-7-2-8-17-34)45(51)37-22-13-23-38(28-37)46(52)48-31-41(26-35-18-9-3-10-19-35)44(50)42(32-48)27-36-20-11-4-12-21-36/h1-28H,29-32H2/b39-24+,40-25+,41-26+,42-27+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one has a molecular weight of 680.80 g/mol, XLogP of 8.07, 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-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one is sourced from PubChem (CID 70685306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).