1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one

C17H17ClO — CID 146009774

IUPAC1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1cc(C)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClO/c1-3-14(13-7-5-4-6-8-13)17(19)15-11-12(2)9-10-16(15)18/h4-11,14H,3H2,1-2H3
InChIKeyCTVVYNMDOJKXLP-UHFFFAOYSA-N
MW272.78 g/mol
LogP5.02
Rot. Bonds4

About 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one

1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one (PubChem CID 146009774) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
PubChem CID146009774
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1cc(C)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClO/c1-3-14(13-7-5-4-6-8-13)17(19)15-11-12(2)9-10-16(15)18/h4-11,14H,3H2,1-2H3
InChIKeyCTVVYNMDOJKXLP-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.78
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylbutan-1-one
CID 81045808
1-(4-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
1-(4-chloro-3-fluorophenyl)-2-phenylbutan-1-one
CID 146005749
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
CID 146008511
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
2-chloro-5-(2-phenylbutanoylamino)benzamide
CID 42949295
1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
CID 60787106
1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
CID 101490233
1-(5-methylthiophen-3-yl)-2-phenylbutan-1-one
CID 114975971

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one (CID 146009774) is 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one is CCC(C(=O)c1cc(C)ccc1Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one?
The InChIKey is CTVVYNMDOJKXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c1-3-14(13-7-5-4-6-8-13)17(19)15-11-12(2)9-10-16(15)18/h4-11,14H,3H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one?
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one has a molecular weight of 272.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one is sourced from PubChem (CID 146009774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).