1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one

C17H17ClO — CID 114969894

IUPAC1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H17ClO/c1-13-10-11-15(18)12-16(13)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyYLEJXWDCHDMDHB-UHFFFAOYSA-N
MW272.78 g/mol
LogP4.85
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one

1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one (PubChem CID 114969894) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one
PubChem CID114969894
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H17ClO/c1-13-10-11-15(18)12-16(13)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyYLEJXWDCHDMDHB-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(2-amino-4-chlorophenyl)-3-phenylpropan-1-one
CID 64914807
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
1-(5-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 114966275

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one (CID 114969894) is 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one is Cc1ccc(Cl)cc1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one?
The InChIKey is YLEJXWDCHDMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c1-13-10-11-15(18)12-16(13)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one?
1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one has a molecular weight of 272.78 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 114969894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).