4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid

C18H19BrO4 — CID 154940943

IUPAC4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid
SMILESCc1ccc(OCc2ccccc2)c(OC(CCBr)C(=O)O)c1
InChIInChI=1S/C18H19BrO4/c1-13-7-8-15(22-12-14-5-3-2-4-6-14)17(11-13)23-16(9-10-19)18(20)21/h2-8,11,16H,9-10,12H2,1H3,(H,20,21)
InChIKeyQWOBCJSFLIRGAF-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.19
Rot. Bonds8

About 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid

4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid (PubChem CID 154940943) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid
PubChem CID154940943
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid
SMILESCc1ccc(OCc2ccccc2)c(OC(CCBr)C(=O)O)c1
InChIInChI=1S/C18H19BrO4/c1-13-7-8-15(22-12-14-5-3-2-4-6-14)17(11-13)23-16(9-10-19)18(20)21/h2-8,11,16H,9-10,12H2,1H3,(H,20,21)
InChIKeyQWOBCJSFLIRGAF-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-phenyl-2-(2-phenylmethoxyphenoxy)pentanoic acid
CID 126455555
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
1-(5-methyl-2-phenylmethoxyphenoxy)cyclopropane-1-carboxylic acid
CID 154940980
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
CID 12905171
(2R)-3-(2-methoxy-5-methylphenyl)-2-phenylmethoxypropanoic acid
CID 100546975
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid?
The IUPAC name of 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid (CID 154940943) is 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid.
What is the SMILES notation for 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid?
The canonical SMILES for 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid is Cc1ccc(OCc2ccccc2)c(OC(CCBr)C(=O)O)c1.
What is the InChIKey of 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid?
The InChIKey is QWOBCJSFLIRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-13-7-8-15(22-12-14-5-3-2-4-6-14)17(11-13)23-16(9-10-19)18(20)21/h2-8,11,16H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid?
4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid is sourced from PubChem (CID 154940943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).