3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione

C25H22O3 — CID 68503965

IUPAC3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H22O3/c1-18(26)23(24(27)17-19-8-4-2-5-9-19)16-20-12-14-22(15-13-20)25(28)21-10-6-3-7-11-21/h2-15,23H,16-17H2,1H3
InChIKeyWYTMMOQFFMBIHQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.48
Rot. Bonds8

About 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione

3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione (PubChem CID 68503965) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione
PubChem CID68503965
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H22O3/c1-18(26)23(24(27)17-19-8-4-2-5-9-19)16-20-12-14-22(15-13-20)25(28)21-10-6-3-7-11-21/h2-15,23H,16-17H2,1H3
InChIKeyWYTMMOQFFMBIHQ-UHFFFAOYSA-N
XLogP4.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
(4-benzoylphenyl)methyl-tris(2-methylpropyl)phosphanium
CID 57341479
3-nonyl-1-phenylpentane-2,4-dione
CID 70400980
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
3-amino-1,4-diphenylbutan-2-one
CID 20792391
methyl 2-benzyl-3-oxobutanoate
CID 10679785
1,2-diphenylethanone;diphenylmethanone
CID 141067729
1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
CID 122651379
1-(4-benzoylphenyl)pentan-2-one
CID 70524475
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione?
The IUPAC name of 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione (CID 68503965) is 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione.
What is the SMILES notation for 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione?
The canonical SMILES for 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione is CC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione?
The InChIKey is WYTMMOQFFMBIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c1-18(26)23(24(27)17-19-8-4-2-5-9-19)16-20-12-14-22(15-13-20)25(28)21-10-6-3-7-11-21/h2-15,23H,16-17H2,1H3.
What are the key properties of 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione?
3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione has a molecular weight of 370.45 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione is sourced from PubChem (CID 68503965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).