1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione

C20H20O2 — CID 101458406

IUPAC1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
SMILESC/C=C(/CC(C(C)=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O2/c1-3-16(17-10-6-4-7-11-17)14-19(15(2)21)20(22)18-12-8-5-9-13-18/h3-13,19H,14H2,1-2H3/b16-3-
InChIKeyQWFNHXKREFTVJG-XFQLMFQHSA-N
MW292.38 g/mol
LogP4.57
Rot. Bonds6

About 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione

1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione (PubChem CID 101458406) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione.

Molecular Properties

Compound Name1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
PubChem CID101458406
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
SMILESC/C=C(/CC(C(C)=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O2/c1-3-16(17-10-6-4-7-11-17)14-19(15(2)21)20(22)18-12-8-5-9-13-18/h3-13,19H,14H2,1-2H3/b16-3-
InChIKeyQWFNHXKREFTVJG-XFQLMFQHSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate
CID 10903705
4-phenylhex-4-enoic acid
CID 67746450
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
CID 12758299
benzyl (2R)-2-benzoyl-4-oxopentanoate
CID 124636455
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
CID 12758300
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione?
The IUPAC name of 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione (CID 101458406) is 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione.
What is the SMILES notation for 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione?
The canonical SMILES for 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione is C/C=C(/CC(C(C)=O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione?
The InChIKey is QWFNHXKREFTVJG-XFQLMFQHSA-N. The full InChI is InChI=1S/C20H20O2/c1-3-16(17-10-6-4-7-11-17)14-19(15(2)21)20(22)18-12-8-5-9-13-18/h3-13,19H,14H2,1-2H3/b16-3-.
What are the key properties of 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione?
1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione has a molecular weight of 292.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione is sourced from PubChem (CID 101458406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).