1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one

C18H19ClO — CID 82540979

IUPAC1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one
SMILESCc1c(Cl)cccc1-c1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C18H19ClO/c1-12(2)18(20)11-14-7-9-15(10-8-14)16-5-4-6-17(19)13(16)3/h4-10,12H,11H2,1-3H3
InChIKeyAUXWNUBKPHOYIK-UHFFFAOYSA-N
MW286.80 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one

1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one (PubChem CID 82540979) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one
PubChem CID82540979
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one
SMILESCc1c(Cl)cccc1-c1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C18H19ClO/c1-12(2)18(20)11-14-7-9-15(10-8-14)16-5-4-6-17(19)13(16)3/h4-10,12H,11H2,1-3H3
InChIKeyAUXWNUBKPHOYIK-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(2-fluorophenyl)phenyl]-3-methylbutan-2-one
CID 82541250
4-[4-(3-chloro-2-methylphenyl)phenyl]butan-2-amine
CID 82541745
1-chloro-2-methyl-3-(4-methylphenyl)benzene
CID 164892944
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
1-[4-(2,3-dimethylphenyl)phenyl]propan-2-one
CID 114081436
2-[2-(3-chloro-2-methylphenyl)phenyl]acetic acid
CID 123817311
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
5-(3-chloro-2-methylphenyl)pyridine-2-carboxylic acid
CID 53223446
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
2-[5-(3-chloro-2-methylphenyl)furan-2-yl]acetic acid
CID 82119349
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one (CID 82540979) is 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one is Cc1c(Cl)cccc1-c1ccc(CC(=O)C(C)C)cc1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one?
The InChIKey is AUXWNUBKPHOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO/c1-12(2)18(20)11-14-7-9-15(10-8-14)16-5-4-6-17(19)13(16)3/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one?
1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one has a molecular weight of 286.80 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 82540979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).