(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid

C16H12BrClO3 — CID 1483970

IUPAC(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESO=C(C[C@H](C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO3/c17-12-3-1-2-11(8-12)14(16(20)21)9-15(19)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1
InChIKeyLGSXJUDEOUVXHL-AWEZNQCLSA-N
MW367.63 g/mol
LogP4.54
Rot. Bonds5

About (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid

(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid (PubChem CID 1483970) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
PubChem CID1483970
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESO=C(C[C@H](C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO3/c17-12-3-1-2-11(8-12)14(16(20)21)9-15(19)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1
InChIKeyLGSXJUDEOUVXHL-AWEZNQCLSA-N
XLogP4.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
CID 2764251
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
2-(3-bromophenyl)pentanedioic acid
CID 82160246
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
3-(5-bromo-2-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 79440337
4-(3-bromophenoxy)-2-(4-chlorophenyl)butanoic acid
CID 79430529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid (CID 1483970) is (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid is O=C(C[C@H](C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is LGSXJUDEOUVXHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12BrClO3/c17-12-3-1-2-11(8-12)14(16(20)21)9-15(19)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid?
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 367.63 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 1483970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).