3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid

C13H12BrFO4 — CID 106469880

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2Br)COCCC1=O
InChIInChI=1S/C13H12BrFO4/c14-10-5-9(15)2-1-8(10)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyFCFNMGCJWBRYHH-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.19
Rot. Bonds3

About 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469880) has the molecular formula C13H12BrFO4 and a molecular weight of 331.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469880
Molecular FormulaC13H12BrFO4
Molecular Weight331.14 g/mol
Exact Mass329.99
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2Br)COCCC1=O
InChIInChI=1S/C13H12BrFO4/c14-10-5-9(15)2-1-8(10)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyFCFNMGCJWBRYHH-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469880) is 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccc(F)cc2Br)COCCC1=O.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is FCFNMGCJWBRYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFO4/c14-10-5-9(15)2-1-8(10)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 331.14 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).