3-(4-methylphenyl)-1-phenylpentane-1,4-dione

C18H18O2 — CID 53348977

IUPAC3-(4-methylphenyl)-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-13-8-10-15(11-9-13)17(14(2)19)12-18(20)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3
InChIKeyTYDJGFUXFSJMNZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-methylphenyl)-1-phenylpentane-1,4-dione

3-(4-methylphenyl)-1-phenylpentane-1,4-dione (PubChem CID 53348977) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenylpentane-1,4-dione
PubChem CID53348977
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3-(4-methylphenyl)-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-13-8-10-15(11-9-13)17(14(2)19)12-18(20)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3
InChIKeyTYDJGFUXFSJMNZ-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089
1,3-diphenylpentane-1,4-dione;(E)-1,3-diphenylprop-2-en-1-one;propanal
CID 158796502
4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
4-oxo-3-phenylpentanoate
CID 78435368

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-phenylpentane-1,4-dione?
The IUPAC name of 3-(4-methylphenyl)-1-phenylpentane-1,4-dione (CID 53348977) is 3-(4-methylphenyl)-1-phenylpentane-1,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenylpentane-1,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-1-phenylpentane-1,4-dione is CC(=O)C(CC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenylpentane-1,4-dione?
The InChIKey is TYDJGFUXFSJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-13-8-10-15(11-9-13)17(14(2)19)12-18(20)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-1-phenylpentane-1,4-dione?
3-(4-methylphenyl)-1-phenylpentane-1,4-dione has a molecular weight of 266.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenylpentane-1,4-dione is sourced from PubChem (CID 53348977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).