3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid

C13H15BrO3 — CID 117481669

IUPAC3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c14-12-7-9(2-4-13(15)16)1-3-11(12)10-5-6-17-8-10/h1,3,7,10H,2,4-6,8H2,(H,15,16)
InChIKeyFMTTYCOZNSXDKP-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.97
Rot. Bonds4

About 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid

3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid (PubChem CID 117481669) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
PubChem CID117481669
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c14-12-7-9(2-4-13(15)16)1-3-11(12)10-5-6-17-8-10/h1,3,7,10H,2,4-6,8H2,(H,15,16)
InChIKeyFMTTYCOZNSXDKP-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
CID 117481512
3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117499250
3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122094327
2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
CID 117460859
3-[(4R)-4-amino-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 165354380
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
CID 115004684
3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid (CID 117481669) is 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(C2CCOC2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The InChIKey is FMTTYCOZNSXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-12-7-9(2-4-13(15)16)1-3-11(12)10-5-6-17-8-10/h1,3,7,10H,2,4-6,8H2,(H,15,16).
What are the key properties of 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid has a molecular weight of 299.16 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117481669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).