4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid

C10H8Cl2O4 — CID 82553941

IUPAC4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C10H8Cl2O4/c11-6-3-5(9(14)4-7(6)12)8(13)1-2-10(15)16/h3-4,14H,1-2H2,(H,15,16)
InChIKeyRTFNPJGTDWKFKV-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.75
Rot. Bonds4

About 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid

4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 82553941) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID82553941
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C10H8Cl2O4/c11-6-3-5(9(14)4-7(6)12)8(13)1-2-10(15)16/h3-4,14H,1-2H2,(H,15,16)
InChIKeyRTFNPJGTDWKFKV-UHFFFAOYSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid (CID 82553941) is 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Cl)c(Cl)cc1O.
What is the InChIKey of 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is RTFNPJGTDWKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c11-6-3-5(9(14)4-7(6)12)8(13)1-2-10(15)16/h3-4,14H,1-2H2,(H,15,16).
What are the key properties of 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid?
4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 263.08 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82553941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).