2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid

C15H21BrO4 — CID 103181430

IUPAC2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
SMILESCOCCCOCCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrO4/c1-19-8-2-9-20-10-7-13(15(17)18)11-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,17,18)
InChIKeyGXWSRSVAFRROPU-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.14
Rot. Bonds10

About 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid

2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid (PubChem CID 103181430) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
PubChem CID103181430
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
SMILESCOCCCOCCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrO4/c1-19-8-2-9-20-10-7-13(15(17)18)11-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,17,18)
InChIKeyGXWSRSVAFRROPU-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.14
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

2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
CID 103184943
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
1-(4-bromophenyl)-5-methoxypentan-2-ol
CID 62608729

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid (CID 103181430) is 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid is COCCCOCCC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid?
The InChIKey is GXWSRSVAFRROPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-19-8-2-9-20-10-7-13(15(17)18)11-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid?
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid has a molecular weight of 345.23 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid is sourced from PubChem (CID 103181430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).