(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione

C19H16O2 — CID 5469422

IUPAC(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+
InChIKeyUXLWOYFDJVFCBR-PHEQNACWSA-N
MW276.34 g/mol
LogP3.94
Rot. Bonds6

About (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione (PubChem CID 5469422) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione
PubChem CID5469422
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+
InChIKeyUXLWOYFDJVFCBR-PHEQNACWSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione (CID 5469422) is (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione?
The InChIKey is UXLWOYFDJVFCBR-PHEQNACWSA-N. The full InChI is InChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+.
What are the key properties of (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione has a molecular weight of 276.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 5469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).