1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one

C12H15ClO2 — CID 165486232

IUPAC1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-9-7-10(3-4-12(9)13)8-11(14)5-6-15-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRLONKNQPZKPBLR-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.80
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one

1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one (PubChem CID 165486232) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
PubChem CID165486232
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-9-7-10(3-4-12(9)13)8-11(14)5-6-15-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRLONKNQPZKPBLR-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
1-(2,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62621708
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
1-(3,4-dichlorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 116591432
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one (CID 165486232) is 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one is COCCC(=O)Cc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one?
The InChIKey is RLONKNQPZKPBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9-7-10(3-4-12(9)13)8-11(14)5-6-15-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one?
1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one has a molecular weight of 226.70 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one is sourced from PubChem (CID 165486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).