3-benzhydryl-1-phenylpentane-1,4-dione

C24H22O2 — CID 15122089

IUPAC3-benzhydryl-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22O2/c1-18(25)22(17-23(26)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3
InChIKeyBLEJRNAASBHUKJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.30
Rot. Bonds7

About 3-benzhydryl-1-phenylpentane-1,4-dione

3-benzhydryl-1-phenylpentane-1,4-dione (PubChem CID 15122089) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-benzhydryl-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name3-benzhydryl-1-phenylpentane-1,4-dione
PubChem CID15122089
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name3-benzhydryl-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22O2/c1-18(25)22(17-23(26)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3
InChIKeyBLEJRNAASBHUKJ-UHFFFAOYSA-N
XLogP5.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
3-[dimethyl(phenyl)silyl]-1,3-diphenylpropan-1-one
CID 584995
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-phenylpentane-1,4-dione?
The IUPAC name of 3-benzhydryl-1-phenylpentane-1,4-dione (CID 15122089) is 3-benzhydryl-1-phenylpentane-1,4-dione.
What is the SMILES notation for 3-benzhydryl-1-phenylpentane-1,4-dione?
The canonical SMILES for 3-benzhydryl-1-phenylpentane-1,4-dione is CC(=O)C(CC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-1-phenylpentane-1,4-dione?
The InChIKey is BLEJRNAASBHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-18(25)22(17-23(26)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3.
What are the key properties of 3-benzhydryl-1-phenylpentane-1,4-dione?
3-benzhydryl-1-phenylpentane-1,4-dione has a molecular weight of 342.44 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-phenylpentane-1,4-dione is sourced from PubChem (CID 15122089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).