3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione

C24H22O2 — CID 70902423

IUPAC3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)C(C)=O
InChIInChI=1S/C24H22O2/c1-17(25)24(18(2)26)15-19-8-6-11-21(14-19)23-13-7-12-22(16-23)20-9-4-3-5-10-20/h3-14,16,24H,15H2,1-2H3
InChIKeyKQIKZRKEQZWZBJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.36
Rot. Bonds6

About 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione

3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione (PubChem CID 70902423) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
PubChem CID70902423
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)C(C)=O
InChIInChI=1S/C24H22O2/c1-17(25)24(18(2)26)15-19-8-6-11-21(14-19)23-13-7-12-22(16-23)20-9-4-3-5-10-20/h3-14,16,24H,15H2,1-2H3
InChIKeyKQIKZRKEQZWZBJ-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
2-amino-3-[3-(4-chlorophenyl)phenyl]propanoic acid
CID 170879584
N-methyl-N-[(2S)-1-(3-phenylphenyl)propan-2-yl]acetamide
CID 121274891
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
methyl 2-benzyl-3-oxobutanoate
CID 10679785
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione?
The IUPAC name of 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione (CID 70902423) is 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione is CC(=O)C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)C(C)=O.
What is the InChIKey of 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione?
The InChIKey is KQIKZRKEQZWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-17(25)24(18(2)26)15-19-8-6-11-21(14-19)23-13-7-12-22(16-23)20-9-4-3-5-10-20/h3-14,16,24H,15H2,1-2H3.
What are the key properties of 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione?
3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione has a molecular weight of 342.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione is sourced from PubChem (CID 70902423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).