3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid

C17H25BrO4 — CID 20984999

IUPAC3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1c(Br)cc(CCC(=O)O)cc1OCC
InChIInChI=1S/C17H25BrO4/c1-3-5-6-7-10-22-17-14(18)11-13(8-9-16(19)20)12-15(17)21-4-2/h11-12H,3-10H2,1-2H3,(H,19,20)
InChIKeyZZOSFJHVAHQZGK-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.82
Rot. Bonds11

About 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid

3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid (PubChem CID 20984999) has the molecular formula C17H25BrO4 and a molecular weight of 373.29 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
PubChem CID20984999
Molecular FormulaC17H25BrO4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1c(Br)cc(CCC(=O)O)cc1OCC
InChIInChI=1S/C17H25BrO4/c1-3-5-6-7-10-22-17-14(18)11-13(8-9-16(19)20)12-15(17)21-4-2/h11-12H,3-10H2,1-2H3,(H,19,20)
InChIKeyZZOSFJHVAHQZGK-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.82
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

3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid (CID 20984999) is 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid is CCCCCCOc1c(Br)cc(CCC(=O)O)cc1OCC.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid?
The InChIKey is ZZOSFJHVAHQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO4/c1-3-5-6-7-10-22-17-14(18)11-13(8-9-16(19)20)12-15(17)21-4-2/h11-12H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid?
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid has a molecular weight of 373.29 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid is sourced from PubChem (CID 20984999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).