3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid

C13H13FO5 — CID 138965391

IUPAC3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C13H13FO5/c1-19-12(17)7-8(6-11(15)16)13(18)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyALENGDDUDLEUCN-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.66
Rot. Bonds6

About 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid

3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid (PubChem CID 138965391) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid
PubChem CID138965391
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C13H13FO5/c1-19-12(17)7-8(6-11(15)16)13(18)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyALENGDDUDLEUCN-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzoylpropionic acid
CID 72871
3-(4-Fluorobenzoyl)propionic acid
CID 101359
4,7-Dioxo-7-phenylheptanoic acid
CID 80634
2,4-Dioxo-4-phenylbutanoic acid
CID 493418
Flobufen
CID 159476
Bis(phenacyl)acetic acid
CID 786884
6-Benzoyl-cyclohex-3-enecarboxylic acid
CID 2756602
Benzenebutanoic acid, 4-acetyl-
CID 885285
beta-(p-Cumoyl)propionic acid
CID 96145
delta-Oxobenzenepentanoic acid
CID 73914
4-(4-Methylphenyl)-4-oxobutanoic acid
CID 244162
4-(4-Ethylphenyl)-4-oxobutanoic acid
CID 316983

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid (CID 138965391) is 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid is COC(=O)CC(CC(=O)O)C(=O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid?
The InChIKey is ALENGDDUDLEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO5/c1-19-12(17)7-8(6-11(15)16)13(18)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid?
3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorobenzoyl)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 138965391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).