1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one

C12H12Cl2O — CID 79190694

IUPAC1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3
InChIKeyYIRMDIONFOXLDX-UHFFFAOYSA-N
MW243.13 g/mol
LogP4.07
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one

1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one (PubChem CID 79190694) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
PubChem CID79190694
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3
InChIKeyYIRMDIONFOXLDX-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.07
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-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
CID 107884163
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
CID 114473519
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 112691199
N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
2-(3,4-dichlorophenyl)-1-(2,6-dimethylphenyl)ethanone
CID 114026090
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one (CID 79190694) is 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one is CC(C)=CC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one?
The InChIKey is YIRMDIONFOXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one?
1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one has a molecular weight of 243.13 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 79190694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).