3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid

C18H19BrO5 — CID 20990381

IUPAC3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
SMILESCOc1cc(Br)cc(CCC(=O)O)c1OCCOc1ccccc1
InChIInChI=1S/C18H19BrO5/c1-22-16-12-14(19)11-13(7-8-17(20)21)18(16)24-10-9-23-15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyUVZKUUIYWWNVMO-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.93
Rot. Bonds9

About 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid

3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid (PubChem CID 20990381) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
PubChem CID20990381
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
SMILESCOc1cc(Br)cc(CCC(=O)O)c1OCCOc1ccccc1
InChIInChI=1S/C18H19BrO5/c1-22-16-12-14(19)11-13(7-8-17(20)21)18(16)24-10-9-23-15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyUVZKUUIYWWNVMO-UHFFFAOYSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)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-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 20992818
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 20994175
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 22687384
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid (CID 20990381) is 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid is COc1cc(Br)cc(CCC(=O)O)c1OCCOc1ccccc1.
What is the InChIKey of 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid?
The InChIKey is UVZKUUIYWWNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-22-16-12-14(19)11-13(7-8-17(20)21)18(16)24-10-9-23-15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid?
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid has a molecular weight of 395.25 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 20990381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).