4-(4-bromo-2,5-dichlorophenoxy)butanoic acid

C10H9BrCl2O3 — CID 22687414

IUPAC4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyGHCPOFYWRGTIAV-UHFFFAOYSA-N
MW327.99 g/mol
LogP4.00
Rot. Bonds5

About 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid

4-(4-bromo-2,5-dichlorophenoxy)butanoic acid (PubChem CID 22687414) has the molecular formula C10H9BrCl2O3 and a molecular weight of 327.99 g/mol. Its IUPAC name is 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
PubChem CID22687414
Molecular FormulaC10H9BrCl2O3
Molecular Weight327.99 g/mol
Exact Mass325.91
IUPAC Name4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
SMILESO=C(O)CCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyGHCPOFYWRGTIAV-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
CID 107654981
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
3-(2,5-dichloro-4-sulfamoylphenoxy)propanoic acid
CID 43164622
N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide
CID 107658202
2-[2-(4-bromo-2,5-dichlorophenoxy)ethoxy]ethanethiol
CID 107662391
7-(2-bromophenoxy)heptanoic acid
CID 39423766
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid?
The IUPAC name of 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid (CID 22687414) is 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid.
What is the SMILES notation for 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid?
The canonical SMILES for 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid is O=C(O)CCCOc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid?
The InChIKey is GHCPOFYWRGTIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15).
What are the key properties of 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid?
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid has a molecular weight of 327.99 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-dichlorophenoxy)butanoic acid is sourced from PubChem (CID 22687414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).