2-phenacyl-2-phenylpropanedial

C17H14O3 — CID 175444896

IUPAC2-phenacyl-2-phenylpropanedial
SMILESO=CC(C=O)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O3/c18-12-17(13-19,15-9-5-2-6-10-15)11-16(20)14-7-3-1-4-8-14/h1-10,12-13H,11H2
InChIKeyUXJLEBSBBOWUQU-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.60
Rot. Bonds6

About 2-phenacyl-2-phenylpropanedial

2-phenacyl-2-phenylpropanedial (PubChem CID 175444896) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-phenacyl-2-phenylpropanedial.

Molecular Properties

Compound Name2-phenacyl-2-phenylpropanedial
PubChem CID175444896
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2-phenacyl-2-phenylpropanedial
SMILESO=CC(C=O)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O3/c18-12-17(13-19,15-9-5-2-6-10-15)11-16(20)14-7-3-1-4-8-14/h1-10,12-13H,11H2
InChIKeyUXJLEBSBBOWUQU-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
2-(4-ethylphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435265
2-(4-phenoxyphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435267
2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 167435249
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of 2-phenacyl-2-phenylpropanedial?
The IUPAC name of 2-phenacyl-2-phenylpropanedial (CID 175444896) is 2-phenacyl-2-phenylpropanedial.
What is the SMILES notation for 2-phenacyl-2-phenylpropanedial?
The canonical SMILES for 2-phenacyl-2-phenylpropanedial is O=CC(C=O)(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenacyl-2-phenylpropanedial?
The InChIKey is UXJLEBSBBOWUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c18-12-17(13-19,15-9-5-2-6-10-15)11-16(20)14-7-3-1-4-8-14/h1-10,12-13H,11H2.
What are the key properties of 2-phenacyl-2-phenylpropanedial?
2-phenacyl-2-phenylpropanedial has a molecular weight of 266.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacyl-2-phenylpropanedial is sourced from PubChem (CID 175444896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).