5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid

C11H10ClFO3 — CID 2757592

IUPAC5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H10ClFO3/c12-8-4-7(5-9(13)6-8)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
InChIKeyXXVMGCBBZNGJEH-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.92
Rot. Bonds5

About 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid

5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid (PubChem CID 2757592) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
PubChem CID2757592
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Name5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H10ClFO3/c12-8-4-7(5-9(13)6-8)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
InChIKeyXXVMGCBBZNGJEH-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid (CID 2757592) is 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid is O=C(O)CCCC(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is XXVMGCBBZNGJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c12-8-4-7(5-9(13)6-8)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16).
What are the key properties of 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid?
5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 244.65 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 2757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).