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

C23H18O — CID 18738024

IUPAC1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H18O/c1-17-3-11-22(12-4-17)23-15-9-20(10-16-23)6-5-19-7-13-21(14-8-19)18(2)24/h3-4,7-16H,1-2H3
InChIKeyXKKFFESPGFSKQW-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.26
Rot. Bonds2

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

1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone (PubChem CID 18738024) has the molecular formula C23H18O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
PubChem CID18738024
Molecular FormulaC23H18O
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H18O/c1-17-3-11-22(12-4-17)23-15-9-20(10-16-23)6-5-19-7-13-21(14-8-19)18(2)24/h3-4,7-16H,1-2H3
InChIKeyXKKFFESPGFSKQW-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone
CID 102124045
4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
CID 12036013

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone (CID 18738024) is 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone is CC(=O)c1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone?
The InChIKey is XKKFFESPGFSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O/c1-17-3-11-22(12-4-17)23-15-9-20(10-16-23)6-5-19-7-13-21(14-8-19)18(2)24/h3-4,7-16H,1-2H3.
What are the key properties of 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone?
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 18738024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).