1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal

C35H34O4 — CID 158796502

IUPAC1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal
SMILESCC(=O)C(CC(=O)c1ccccc1)c1ccccc1.CCC=O.O=C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2.C15H12O.C3H6O/c1-13(18)16(14-8-4-2-5-9-14)12-17(19)15-10-6-3-7-11-15;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4/h2-11,16H,12H2,1H3;1-12H;3H,2H2,1H3/b;12-11+;
InChIKeyISXRNNAXKCEVCK-ITTKMUPFSA-N
MW518.65 g/mol
LogP7.81
Rot. Bonds9

About 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal

1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal (PubChem CID 158796502) has the molecular formula C35H34O4 and a molecular weight of 518.65 g/mol. Its IUPAC name is 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal.

Molecular Properties

Compound Name1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal
PubChem CID158796502
Molecular FormulaC35H34O4
Molecular Weight518.65 g/mol
Exact Mass518.25
IUPAC Name1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal
SMILESCC(=O)C(CC(=O)c1ccccc1)c1ccccc1.CCC=O.O=C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2.C15H12O.C3H6O/c1-13(18)16(14-8-4-2-5-9-14)12-17(19)15-10-6-3-7-11-15;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4/h2-11,16H,12H2,1H3;1-12H;3H,2H2,1H3/b;12-11+;
InChIKeyISXRNNAXKCEVCK-ITTKMUPFSA-N
XLogP7.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-phenyl-1-(3-propan-2-ylphenyl)prop-2-en-1-one
CID 146007202

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal?
The IUPAC name of 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal (CID 158796502) is 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal.
What is the SMILES notation for 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal?
The canonical SMILES for 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal is CC(=O)C(CC(=O)c1ccccc1)c1ccccc1.CCC=O.O=C(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal?
The InChIKey is ISXRNNAXKCEVCK-ITTKMUPFSA-N. The full InChI is InChI=1S/C17H16O2.C15H12O.C3H6O/c1-13(18)16(14-8-4-2-5-9-14)12-17(19)15-10-6-3-7-11-15;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4/h2-11,16H,12H2,1H3;1-12H;3H,2H2,1H3/b;12-11+;.
What are the key properties of 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal?
1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal has a molecular weight of 518.65 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal is sourced from PubChem (CID 158796502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).