3,5-dibenzylidenehepta-1,6-dien-4-one

C21H18O — CID 88644438

IUPAC3,5-dibenzylidenehepta-1,6-dien-4-one
SMILESC=CC(=Cc1ccccc1)C(=O)C(C=C)=Cc1ccccc1
InChIInChI=1S/C21H18O/c1-3-19(15-17-11-7-5-8-12-17)21(22)20(4-2)16-18-13-9-6-10-14-18/h3-16H,1-2H2
InChIKeyVTUFAFXCGYGGGI-UHFFFAOYSA-N
MW286.37 g/mol
LogP5.09
Rot. Bonds6

About 3,5-dibenzylidenehepta-1,6-dien-4-one

3,5-dibenzylidenehepta-1,6-dien-4-one (PubChem CID 88644438) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,5-dibenzylidenehepta-1,6-dien-4-one.

Molecular Properties

Compound Name3,5-dibenzylidenehepta-1,6-dien-4-one
PubChem CID88644438
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name3,5-dibenzylidenehepta-1,6-dien-4-one
SMILESC=CC(=Cc1ccccc1)C(=O)C(C=C)=Cc1ccccc1
InChIInChI=1S/C21H18O/c1-3-19(15-17-11-7-5-8-12-17)21(22)20(4-2)16-18-13-9-6-10-14-18/h3-16H,1-2H2
InChIKeyVTUFAFXCGYGGGI-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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germane;2-hydroxy-3-phenylprop-2-enoic acid
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CID 21322755
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzylidenehepta-1,6-dien-4-one?
The IUPAC name of 3,5-dibenzylidenehepta-1,6-dien-4-one (CID 88644438) is 3,5-dibenzylidenehepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-dibenzylidenehepta-1,6-dien-4-one?
The canonical SMILES for 3,5-dibenzylidenehepta-1,6-dien-4-one is C=CC(=Cc1ccccc1)C(=O)C(C=C)=Cc1ccccc1.
What is the InChIKey of 3,5-dibenzylidenehepta-1,6-dien-4-one?
The InChIKey is VTUFAFXCGYGGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-3-19(15-17-11-7-5-8-12-17)21(22)20(4-2)16-18-13-9-6-10-14-18/h3-16H,1-2H2.
What are the key properties of 3,5-dibenzylidenehepta-1,6-dien-4-one?
3,5-dibenzylidenehepta-1,6-dien-4-one has a molecular weight of 286.37 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzylidenehepta-1,6-dien-4-one is sourced from PubChem (CID 88644438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).