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

C11H10Cl2O3 — CID 10467812

IUPAC4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyLFVIGPLSBDXHSL-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.29
Rot. Bonds4

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

4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid (PubChem CID 10467812) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid
PubChem CID10467812
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyLFVIGPLSBDXHSL-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid (CID 10467812) is 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid?
The InChIKey is LFVIGPLSBDXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,15,16).
What are the key properties of 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid?
4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid has a molecular weight of 261.10 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 10467812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).