3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid

C13H15BrO3 — CID 117481659

IUPAC3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C13H15BrO3/c14-11-3-1-2-10(6-7-12(15)16)13(11)17-8-9-4-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyPEVQUWVPANZMKW-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.26
Rot. Bonds6

About 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid

3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid (PubChem CID 117481659) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
PubChem CID117481659
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C13H15BrO3/c14-11-3-1-2-10(6-7-12(15)16)13(11)17-8-9-4-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyPEVQUWVPANZMKW-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-bromo-2-(cyclopropylmethoxy)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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid (CID 117481659) is 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid is O=C(O)CCc1cccc(Br)c1OCC1CC1.
What is the InChIKey of 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid?
The InChIKey is PEVQUWVPANZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-11-3-1-2-10(6-7-12(15)16)13(11)17-8-9-4-5-9/h1-3,9H,4-8H2,(H,15,16).
What are the key properties of 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid?
3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 117481659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).