3-(3-bromo-4,5-diethoxyphenyl)propanoic acid

C13H17BrO4 — CID 20987137

IUPAC3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
SMILESCCOc1cc(CCC(=O)O)cc(Br)c1OCC
InChIInChI=1S/C13H17BrO4/c1-3-17-11-8-9(5-6-12(15)16)7-10(14)13(11)18-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyLKXPRNKSSSKXRD-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.26
Rot. Bonds7

About 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid

3-(3-bromo-4,5-diethoxyphenyl)propanoic acid (PubChem CID 20987137) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
PubChem CID20987137
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
SMILESCCOc1cc(CCC(=O)O)cc(Br)c1OCC
InChIInChI=1S/C13H17BrO4/c1-3-17-11-8-9(5-6-12(15)16)7-10(14)13(11)18-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyLKXPRNKSSSKXRD-UHFFFAOYSA-N
XLogP3.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid (CID 20987137) is 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid is CCOc1cc(CCC(=O)O)cc(Br)c1OCC.
What is the InChIKey of 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid?
The InChIKey is LKXPRNKSSSKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-17-11-8-9(5-6-12(15)16)7-10(14)13(11)18-4-2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid?
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-diethoxyphenyl)propanoic acid is sourced from PubChem (CID 20987137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).