(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione

C33H28O2 — CID 58769124

IUPAC(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H28O2/c34-31(23-21-27-13-5-1-6-14-27)33(25-29-17-9-3-10-18-29,26-30-19-11-4-12-20-30)32(35)24-22-28-15-7-2-8-16-28/h1-24H,25-26H2/b23-21+,24-22+
InChIKeyDLEPXSVEICYPSZ-MBALSZOMSA-N
MW456.59 g/mol
LogP7.02
Rot. Bonds10

About (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione

(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione (PubChem CID 58769124) has the molecular formula C33H28O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione
PubChem CID58769124
Molecular FormulaC33H28O2
Molecular Weight456.59 g/mol
Exact Mass456.21
IUPAC Name(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H28O2/c34-31(23-21-27-13-5-1-6-14-27)33(25-29-17-9-3-10-18-29,26-30-19-11-4-12-20-30)32(35)24-22-28-15-7-2-8-16-28/h1-24H,25-26H2/b23-21+,24-22+
InChIKeyDLEPXSVEICYPSZ-MBALSZOMSA-N
XLogP7.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.02
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)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione (CID 58769124) is (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione?
The InChIKey is DLEPXSVEICYPSZ-MBALSZOMSA-N. The full InChI is InChI=1S/C33H28O2/c34-31(23-21-27-13-5-1-6-14-27)33(25-29-17-9-3-10-18-29,26-30-19-11-4-12-20-30)32(35)24-22-28-15-7-2-8-16-28/h1-24H,25-26H2/b23-21+,24-22+.
What are the key properties of (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione?
(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione has a molecular weight of 456.59 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 58769124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).