1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone

C21H26O — CID 142228673

IUPAC1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
SMILESCCCCCCc1ccc(-c2ccc(C(C)=O)cc2)c(C)c1
InChIInChI=1S/C21H26O/c1-4-5-6-7-8-18-9-14-21(16(2)15-18)20-12-10-19(11-13-20)17(3)22/h9-15H,4-8H2,1-3H3
InChIKeyMZODITIVUSZXEB-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.99
Rot. Bonds7

About 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone

1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone (PubChem CID 142228673) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
PubChem CID142228673
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
SMILESCCCCCCc1ccc(-c2ccc(C(C)=O)cc2)c(C)c1
InChIInChI=1S/C21H26O/c1-4-5-6-7-8-18-9-14-21(16(2)15-18)20-12-10-19(11-13-20)17(3)22/h9-15H,4-8H2,1-3H3
InChIKeyMZODITIVUSZXEB-UHFFFAOYSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-4-(4-pentylphenyl)phenyl]methanol
CID 134271046
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
1-[4-(2,5-dibutyl-3-hydroxyphenyl)phenyl]ethanone
CID 67951263
1-(4-hexyl-2-methylphenyl)propan-2-one;1,4-xylene
CID 142206830
4-hexadecyl-2-methylbenzoic acid
CID 57019926
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
CID 11369973
3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
CID 68946728
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone (CID 142228673) is 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone is CCCCCCc1ccc(-c2ccc(C(C)=O)cc2)c(C)c1.
What is the InChIKey of 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone?
The InChIKey is MZODITIVUSZXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-4-5-6-7-8-18-9-14-21(16(2)15-18)20-12-10-19(11-13-20)17(3)22/h9-15H,4-8H2,1-3H3.
What are the key properties of 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone?
1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone has a molecular weight of 294.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone is sourced from PubChem (CID 142228673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).