3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid

C12H13BrO4 — CID 134631967

IUPAC3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1cc(CCC(=O)O)ccc1Br
InChIInChI=1S/C12H13BrO4/c1-2-17-12(16)9-7-8(3-5-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyZWGZJYIMZIVHML-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.64
Rot. Bonds5

About 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid

3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid (PubChem CID 134631967) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
PubChem CID134631967
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1cc(CCC(=O)O)ccc1Br
InChIInChI=1S/C12H13BrO4/c1-2-17-12(16)9-7-8(3-5-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyZWGZJYIMZIVHML-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid (CID 134631967) is 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid is CCOC(=O)c1cc(CCC(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid?
The InChIKey is ZWGZJYIMZIVHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-17-12(16)9-7-8(3-5-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid?
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 134631967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).