(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate

C11H10ClO3- — CID 7010070

IUPAC(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H11ClO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)/p-1/t7-/m0/s1
InChIKeyGSFUBCGLEXRAJW-ZETCQYMHSA-M
MW225.65 g/mol
LogP1.30
Rot. Bonds4

About (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate

(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate (PubChem CID 7010070) has the molecular formula C11H10ClO3- and a molecular weight of 225.65 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
PubChem CID7010070
Molecular FormulaC11H10ClO3-
Molecular Weight225.65 g/mol
Exact Mass225.03
IUPAC Name(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H11ClO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)/p-1/t7-/m0/s1
InChIKeyGSFUBCGLEXRAJW-ZETCQYMHSA-M
XLogP1.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 21154987
CID 21154987
potassium 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
CID 23699503
1-(4-chlorophenyl)-3-methyl-4-trimethylsilylbutan-1-one
CID 101447397
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate (CID 7010070) is (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate is C[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate?
The InChIKey is GSFUBCGLEXRAJW-ZETCQYMHSA-M. The full InChI is InChI=1S/C11H11ClO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)/p-1/t7-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate?
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate has a molecular weight of 225.65 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 7010070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).