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

C16H23BrO3 — CID 61484392

IUPAC2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-5-3-4-6-15(13)17/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyPJXPRJNXVNHRRV-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.15
Rot. Bonds9

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

2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid (PubChem CID 61484392) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
PubChem CID61484392
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-5-3-4-6-15(13)17/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyPJXPRJNXVNHRRV-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
CID 91691606
1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
CID 66042556
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
CID 107263651
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-benzyl-4-propoxybutanoic acid
CID 106454836

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid (CID 61484392) is 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid is CC(C)CCOCCC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
The InChIKey is PJXPRJNXVNHRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-12(2)7-9-20-10-8-14(16(18)19)11-13-5-3-4-6-15(13)17/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid?
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid has a molecular weight of 343.26 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid is sourced from PubChem (CID 61484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).