methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate

C18H17BrO3 — CID 3675113

IUPACmethyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-12-4-3-5-14(10-12)17(20)11-16(18(21)22-2)13-6-8-15(19)9-7-13/h3-10,16H,11H2,1-2H3
InChIKeyDIJLHBRQADIZBF-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.29
Rot. Bonds5

About methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate

methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate (PubChem CID 3675113) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
PubChem CID3675113
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Namemethyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-12-4-3-5-14(10-12)17(20)11-16(18(21)22-2)13-6-8-15(19)9-7-13/h3-10,16H,11H2,1-2H3
InChIKeyDIJLHBRQADIZBF-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
3-(ethylamino)-1-(3-methylphenyl)butan-1-one
CID 116566722
3-(4-bromophenyl)-1-(3-chlorophenyl)-3-methoxypropan-1-one
CID 102190330
(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
CID 102105842
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 102105843
3-(4-bromophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 66669284
methyl 3-(methylamino)-2-(3-methylphenyl)propanoate
CID 117243238
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate (CID 3675113) is methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(C)c1)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate?
The InChIKey is DIJLHBRQADIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-12-4-3-5-14(10-12)17(20)11-16(18(21)22-2)13-6-8-15(19)9-7-13/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate?
methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate has a molecular weight of 361.24 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 3675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).