2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

C16H11Cl3O3 — CID 3696341

IUPAC2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3O3/c17-11-4-1-9(2-5-11)12(16(21)22)8-15(20)10-3-6-13(18)14(19)7-10/h1-7,12H,8H2,(H,21,22)
InChIKeySGCUTLVWIPUSFL-UHFFFAOYSA-N
MW357.62 g/mol
LogP5.09
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (PubChem CID 3696341) has the molecular formula C16H11Cl3O3 and a molecular weight of 357.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
PubChem CID3696341
Molecular FormulaC16H11Cl3O3
Molecular Weight357.62 g/mol
Exact Mass355.98
IUPAC Name2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3O3/c17-11-4-1-9(2-5-11)12(16(21)22)8-15(20)10-3-6-13(18)14(19)7-10/h1-7,12H,8H2,(H,21,22)
InChIKeySGCUTLVWIPUSFL-UHFFFAOYSA-N
XLogP5.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (CID 3696341) is 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The InChIKey is SGCUTLVWIPUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3O3/c17-11-4-1-9(2-5-11)12(16(21)22)8-15(20)10-3-6-13(18)14(19)7-10/h1-7,12H,8H2,(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid has a molecular weight of 357.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 3696341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).