2-[4-(1-bromobutoxy)phenyl]acetic acid

C12H15BrO3 — CID 54461167

IUPAC2-[4-(1-bromobutoxy)phenyl]acetic acid
SMILESCCCC(Br)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H15BrO3/c1-2-3-11(13)16-10-6-4-9(5-7-10)8-12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyXBSQEUBBXBMTDZ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.21
Rot. Bonds6

About 2-[4-(1-bromobutoxy)phenyl]acetic acid

2-[4-(1-bromobutoxy)phenyl]acetic acid (PubChem CID 54461167) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[4-(1-bromobutoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-bromobutoxy)phenyl]acetic acid
PubChem CID54461167
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-[4-(1-bromobutoxy)phenyl]acetic acid
SMILESCCCC(Br)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H15BrO3/c1-2-3-11(13)16-10-6-4-9(5-7-10)8-12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyXBSQEUBBXBMTDZ-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
2-[4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxyphenyl]acetic acid
CID 43113710
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]acetic acid
CID 63066904
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-[4-(2-hydroxyacetyl)oxyphenyl]acetic acid
CID 117094928
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
2-[4-(carboxymethyl)phenoxy]-2-phenylacetic acid
CID 12754883
2-[4-(trideuteriomethoxy)phenyl]acetic acid
CID 177182175
2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
CID 70199152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromobutoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-bromobutoxy)phenyl]acetic acid (CID 54461167) is 2-[4-(1-bromobutoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-bromobutoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-bromobutoxy)phenyl]acetic acid is CCCC(Br)Oc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(1-bromobutoxy)phenyl]acetic acid?
The InChIKey is XBSQEUBBXBMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-3-11(13)16-10-6-4-9(5-7-10)8-12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 2-[4-(1-bromobutoxy)phenyl]acetic acid?
2-[4-(1-bromobutoxy)phenyl]acetic acid has a molecular weight of 287.15 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromobutoxy)phenyl]acetic acid is sourced from PubChem (CID 54461167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).