2-chloro-1-(4-methylphenyl)but-3-en-1-one

C11H11ClO — CID 12669130

IUPAC2-chloro-1-(4-methylphenyl)but-3-en-1-one
SMILESC=CC(Cl)C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11ClO/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h3-7,10H,1H2,2H3
InChIKeyBETZWSXQBLDBRK-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-1-(4-methylphenyl)but-3-en-1-one

2-chloro-1-(4-methylphenyl)but-3-en-1-one (PubChem CID 12669130) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-chloro-1-(4-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methylphenyl)but-3-en-1-one
PubChem CID12669130
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name2-chloro-1-(4-methylphenyl)but-3-en-1-one
SMILESC=CC(Cl)C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11ClO/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h3-7,10H,1H2,2H3
InChIKeyBETZWSXQBLDBRK-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-chloro-2-(4-methylphenyl)-2-oxoethyl]formamide
CID 130014132
CID 70455298
CID 70455298
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
CID 130122073
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
4-methylbenzoyl chloride
CID 13405
prop-2-enoic acid;1,4-xylene
CID 67822281
N-ethenyl-4-methylbenzamide
CID 22624715
N-[1-chloro-2-(4-chlorophenyl)-2-oxoethyl]-4-methylbenzamide
CID 23583750
copper(1+);4-methylthiobenzate
CID 13131237
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylphenyl)but-3-en-1-one?
The IUPAC name of 2-chloro-1-(4-methylphenyl)but-3-en-1-one (CID 12669130) is 2-chloro-1-(4-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 2-chloro-1-(4-methylphenyl)but-3-en-1-one?
The canonical SMILES for 2-chloro-1-(4-methylphenyl)but-3-en-1-one is C=CC(Cl)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-1-(4-methylphenyl)but-3-en-1-one?
The InChIKey is BETZWSXQBLDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h3-7,10H,1H2,2H3.
What are the key properties of 2-chloro-1-(4-methylphenyl)but-3-en-1-one?
2-chloro-1-(4-methylphenyl)but-3-en-1-one has a molecular weight of 194.66 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 12669130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).