3-(4-bromophenyl)-2-butoxypropanoic acid

C13H17BrO3 — CID 133245447

IUPAC3-(4-bromophenyl)-2-butoxypropanoic acid
SMILESCCCCOC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-2-3-8-17-12(13(15)16)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyZYNDYEIBNBOTTP-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.26
Rot. Bonds7

About 3-(4-bromophenyl)-2-butoxypropanoic acid

3-(4-bromophenyl)-2-butoxypropanoic acid (PubChem CID 133245447) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-butoxypropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-butoxypropanoic acid
PubChem CID133245447
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-(4-bromophenyl)-2-butoxypropanoic acid
SMILESCCCCOC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-2-3-8-17-12(13(15)16)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyZYNDYEIBNBOTTP-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.26
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

(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid
CID 68527920
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
CID 67879805
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
CID 71427093
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-butoxypropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-butoxypropanoic acid (CID 133245447) is 3-(4-bromophenyl)-2-butoxypropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-butoxypropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-butoxypropanoic acid is CCCCOC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-butoxypropanoic acid?
The InChIKey is ZYNDYEIBNBOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-2-3-8-17-12(13(15)16)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)-2-butoxypropanoic acid?
3-(4-bromophenyl)-2-butoxypropanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-butoxypropanoic acid is sourced from PubChem (CID 133245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).