(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione

C25H20O2 — CID 98547990

IUPAC(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione
SMILESO=C(/C=C(\C=C/c1ccccc1)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C25H20O2/c26-24(19-25(27)22-14-8-3-9-15-22)18-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-18H,19H2/b17-16-,23-18+
InChIKeyCIHNUILUZTVQRS-LDEAKCMXSA-N
MW352.43 g/mol
LogP5.63
Rot. Bonds7

About (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione

(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione (PubChem CID 98547990) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione.

Molecular Properties

Compound Name(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione
PubChem CID98547990
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione
SMILESO=C(/C=C(\C=C/c1ccccc1)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C25H20O2/c26-24(19-25(27)22-14-8-3-9-15-22)18-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-18H,19H2/b17-16-,23-18+
InChIKeyCIHNUILUZTVQRS-LDEAKCMXSA-N
XLogP5.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.63
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione?
The IUPAC name of (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione (CID 98547990) is (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione.
What is the SMILES notation for (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione?
The canonical SMILES for (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione is O=C(/C=C(\C=C/c1ccccc1)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione?
The InChIKey is CIHNUILUZTVQRS-LDEAKCMXSA-N. The full InChI is InChI=1S/C25H20O2/c26-24(19-25(27)22-14-8-3-9-15-22)18-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-18H,19H2/b17-16-,23-18+.
What are the key properties of (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione?
(4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione has a molecular weight of 352.43 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1,5,7-triphenylhepta-4,6-diene-1,3-dione is sourced from PubChem (CID 98547990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).