2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid

C13H11BrO3 — CID 82124548

IUPAC2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid
SMILESCc1ccc(-c2ccc(CC(=O)O)o2)cc1Br
InChIInChI=1S/C13H11BrO3/c1-8-2-3-9(6-11(8)14)12-5-4-10(17-12)7-13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZEVSMQCJQXZNNC-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.64
Rot. Bonds3

About 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid

2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid (PubChem CID 82124548) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid
PubChem CID82124548
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid
SMILESCc1ccc(-c2ccc(CC(=O)O)o2)cc1Br
InChIInChI=1S/C13H11BrO3/c1-8-2-3-9(6-11(8)14)12-5-4-10(17-12)7-13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZEVSMQCJQXZNNC-UHFFFAOYSA-N
XLogP3.64
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic 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

2-[5-(3-chloro-4-methylphenyl)furan-2-yl]acetic acid
CID 82119352
2-[5-(3-methylphenyl)furan-2-yl]acetic acid
CID 35754290
3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
CID 91686816
2-cyclopenta[b]pyran-2-ylacetic acid
CID 57367990
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379953
2-[5-(2-methoxy-3,5-dimethylphenyl)furan-2-yl]acetic acid
CID 82368586
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379998
N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126151109
1-[5-(4-bromo-3-methylphenyl)furan-2-yl]propan-1-one
CID 62632741
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid?
The IUPAC name of 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid (CID 82124548) is 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid is Cc1ccc(-c2ccc(CC(=O)O)o2)cc1Br.
What is the InChIKey of 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid?
The InChIKey is ZEVSMQCJQXZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c1-8-2-3-9(6-11(8)14)12-5-4-10(17-12)7-13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid?
2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid has a molecular weight of 295.13 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid is sourced from PubChem (CID 82124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).