(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one

C51H42O3 — CID 157206787

IUPAC(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/3C17H14O/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h3*1-14H/b3*13-11+,14-12+
InChIKeyARLHFRNCWXUIEK-KOTRZWKBSA-N
MW702.89 g/mol
LogP11.95
Rot. Bonds12

About (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one

(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one (PubChem CID 157206787) has the molecular formula C51H42O3 and a molecular weight of 702.89 g/mol. Its IUPAC name is (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
PubChem CID157206787
Molecular FormulaC51H42O3
Molecular Weight702.89 g/mol
Exact Mass702.31
IUPAC Name(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/3C17H14O/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h3*1-14H/b3*13-11+,14-12+
InChIKeyARLHFRNCWXUIEK-KOTRZWKBSA-N
XLogP11.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1Z,4E)-1-hydroxy-5-phenylpenta-1,4-dien-3-one
CID 12748773
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)
CID 174910906
chloroform;tris(1,5-diphenylpenta-1,4-dien-3-one);palladium
CID 24983555
chloroform;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;bis(palladium)
CID 102565376
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one (CID 157206787) is (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one is O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The InChIKey is ARLHFRNCWXUIEK-KOTRZWKBSA-N. The full InChI is InChI=1S/3C17H14O/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h3*1-14H/b3*13-11+,14-12+.
What are the key properties of (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one has a molecular weight of 702.89 g/mol, XLogP of 11.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one is sourced from PubChem (CID 157206787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).