(E)-1,4-diphenylbut-2-ene-1,4-dione

C16H12O2 — CID 735960

IUPAC(E)-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyWYCXGQSQHAXLPK-VAWYXSNFSA-N
MW236.27 g/mol
LogP3.31
Rot. Bonds4

About (E)-1,4-diphenylbut-2-ene-1,4-dione

(E)-1,4-diphenylbut-2-ene-1,4-dione (PubChem CID 735960) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-1,4-diphenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-diphenylbut-2-ene-1,4-dione
PubChem CID735960
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name(E)-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyWYCXGQSQHAXLPK-VAWYXSNFSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4-diphenylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-diphenylbut-2-ene-1,4-dione (CID 735960) is (E)-1,4-diphenylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-diphenylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-diphenylbut-2-ene-1,4-dione is O=C(/C=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,4-diphenylbut-2-ene-1,4-dione?
The InChIKey is WYCXGQSQHAXLPK-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+.
What are the key properties of (E)-1,4-diphenylbut-2-ene-1,4-dione?
(E)-1,4-diphenylbut-2-ene-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-diphenylbut-2-ene-1,4-dione is sourced from PubChem (CID 735960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).