4,5-diphenyloctane-2,7-dione

C20H22O2 — CID 3112959

IUPAC4,5-diphenyloctane-2,7-dione
SMILESCC(=O)CC(c1ccccc1)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C20H22O2/c1-15(21)13-19(17-9-5-3-6-10-17)20(14-16(2)22)18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3
InChIKeyIZRWUWHABJCDLX-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.51
Rot. Bonds7

About 4,5-diphenyloctane-2,7-dione

4,5-diphenyloctane-2,7-dione (PubChem CID 3112959) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4,5-diphenyloctane-2,7-dione.

Molecular Properties

Compound Name4,5-diphenyloctane-2,7-dione
PubChem CID3112959
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name4,5-diphenyloctane-2,7-dione
SMILESCC(=O)CC(c1ccccc1)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C20H22O2/c1-15(21)13-19(17-9-5-3-6-10-17)20(14-16(2)22)18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3
InChIKeyIZRWUWHABJCDLX-UHFFFAOYSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyloctane-2,7-dione?
The IUPAC name of 4,5-diphenyloctane-2,7-dione (CID 3112959) is 4,5-diphenyloctane-2,7-dione.
What is the SMILES notation for 4,5-diphenyloctane-2,7-dione?
The canonical SMILES for 4,5-diphenyloctane-2,7-dione is CC(=O)CC(c1ccccc1)C(CC(C)=O)c1ccccc1.
What is the InChIKey of 4,5-diphenyloctane-2,7-dione?
The InChIKey is IZRWUWHABJCDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-15(21)13-19(17-9-5-3-6-10-17)20(14-16(2)22)18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3.
What are the key properties of 4,5-diphenyloctane-2,7-dione?
4,5-diphenyloctane-2,7-dione has a molecular weight of 294.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyloctane-2,7-dione is sourced from PubChem (CID 3112959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).