3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid

C19H21BrO4 — CID 20989144

IUPAC3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Br)cc2CCC(=O)O)c1
InChIInChI=1S/C19H21BrO4/c1-13-3-4-14(2)18(11-13)24-10-9-23-17-7-6-16(20)12-15(17)5-8-19(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyNTUIRUNMQPWQOB-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.54
Rot. Bonds8

About 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid

3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20989144) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20989144
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Br)cc2CCC(=O)O)c1
InChIInChI=1S/C19H21BrO4/c1-13-3-4-14(2)18(11-13)24-10-9-23-17-7-6-16(20)12-15(17)5-8-19(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyNTUIRUNMQPWQOB-UHFFFAOYSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.54
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-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 20992818
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20987534
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethylphenoxy)propanamide
CID 27781487
N-(3-bromophenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 7946465
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid (CID 20989144) is 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid is Cc1ccc(C)c(OCCOc2ccc(Br)cc2CCC(=O)O)c1.
What is the InChIKey of 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is NTUIRUNMQPWQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-13-3-4-14(2)18(11-13)24-10-9-23-17-7-6-16(20)12-15(17)5-8-19(21)22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[5-bromo-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 393.28 g/mol, XLogP of 4.54, 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-(2,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20989144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).