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

C11H11ClO — CID 162367036

IUPAC1-(3-chloro-4-methylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3-7H,1-2H3
InChIKeyDVHQDWWRTBDGNR-UHFFFAOYSA-N
MW194.66 g/mol
LogP3.41
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)but-2-en-1-one (PubChem CID 162367036) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)but-2-en-1-one
PubChem CID162367036
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-(3-chloro-4-methylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3-7H,1-2H3
InChIKeyDVHQDWWRTBDGNR-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
1-(4-chloro-3-fluorophenyl)but-2-en-1-one
CID 162367029
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
(3-chloro-4-methylphenyl)-(4-methylthiophen-3-yl)methanone
CID 107559906
(3-chloro-4-methylphenyl)-(6-methyl-3-pyridinyl)methanone
CID 114971606
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)but-2-en-1-one (CID 162367036) is 1-(3-chloro-4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)but-2-en-1-one is CC=CC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)but-2-en-1-one?
The InChIKey is DVHQDWWRTBDGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3-7H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)but-2-en-1-one?
1-(3-chloro-4-methylphenyl)but-2-en-1-one has a molecular weight of 194.66 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 162367036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).