(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

C17H14Cl2O3 — CID 10246441

IUPAC(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2O3/c18-14-7-6-12(9-15(14)19)16(20)10-13(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,21,22)
InChIKeyHDNBCXYCBKIQMU-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.51
Rot. Bonds6

About (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (PubChem CID 10246441) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
PubChem CID10246441
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2O3/c18-14-7-6-12(9-15(14)19)16(20)10-13(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,21,22)
InChIKeyHDNBCXYCBKIQMU-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (CID 10246441) is (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The InChIKey is HDNBCXYCBKIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c18-14-7-6-12(9-15(14)19)16(20)10-13(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,21,22).
What are the key properties of (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid has a molecular weight of 337.20 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 10246441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).