methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate

C20H21ClO3 — CID 5108589

IUPACmethyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21ClO3/c1-13(2)14-4-6-15(7-5-14)18(20(23)24-3)12-19(22)16-8-10-17(21)11-9-16/h4-11,13,18H,12H2,1-3H3
InChIKeyRGPWQHRBJXQEEG-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.99
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate

methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate (PubChem CID 5108589) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
PubChem CID5108589
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Namemethyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21ClO3/c1-13(2)14-4-6-15(7-5-14)18(20(23)24-3)12-19(22)16-8-10-17(21)11-9-16/h4-11,13,18H,12H2,1-3H3
InChIKeyRGPWQHRBJXQEEG-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate
CID 161134849
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
CID 3468633
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
CID 66760462
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate
CID 142081071
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate (CID 5108589) is methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate is COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate?
The InChIKey is RGPWQHRBJXQEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-13(2)14-4-6-15(7-5-14)18(20(23)24-3)12-19(22)16-8-10-17(21)11-9-16/h4-11,13,18H,12H2,1-3H3.
What are the key properties of methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate?
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate has a molecular weight of 344.84 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 5108589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).