3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid

C18H19BrO4 — CID 20992818

IUPAC3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCOc2ccc(Br)cc2CCC(=O)O)cc1
InChIInChI=1S/C18H19BrO4/c1-13-2-6-16(7-3-13)22-10-11-23-17-8-5-15(19)12-14(17)4-9-18(20)21/h2-3,5-8,12H,4,9-11H2,1H3,(H,20,21)
InChIKeyREBBPRRDORAXLH-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.23
Rot. Bonds8

About 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid

3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20992818) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20992818
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCOc2ccc(Br)cc2CCC(=O)O)cc1
InChIInChI=1S/C18H19BrO4/c1-13-2-6-16(7-3-13)22-10-11-23-17-8-5-15(19)12-14(17)4-9-18(20)21/h2-3,5-8,12H,4,9-11H2,1H3,(H,20,21)
InChIKeyREBBPRRDORAXLH-UHFFFAOYSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989144
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989531
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-(5-bromo-2-sulfanylphenyl)propanoic acid
CID 130792995

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid (CID 20992818) is 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid is Cc1ccc(OCCOc2ccc(Br)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is REBBPRRDORAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-13-2-6-16(7-3-13)22-10-11-23-17-8-5-15(19)12-14(17)4-9-18(20)21/h2-3,5-8,12H,4,9-11H2,1H3,(H,20,21).
What are the key properties of 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).