2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid

C14H15BrO6 — CID 76914316

IUPAC2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Br)c1OC(C)C(=O)O
InChIInChI=1S/C14H15BrO6/c1-3-20-11-7-9(4-5-12(16)17)6-10(15)13(11)21-8(2)14(18)19/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDKKPRNJJYSDSGT-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.80
Rot. Bonds7

About 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid

2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid (PubChem CID 76914316) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
PubChem CID76914316
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Br)c1OC(C)C(=O)O
InChIInChI=1S/C14H15BrO6/c1-3-20-11-7-9(4-5-12(16)17)6-10(15)13(11)21-8(2)14(18)19/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDKKPRNJJYSDSGT-UHFFFAOYSA-N
XLogP2.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-propan-2-ylpropanamide
CID 43627073
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid?
The IUPAC name of 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid (CID 76914316) is 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=CC(=O)O)cc(Br)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid?
The InChIKey is DKKPRNJJYSDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO6/c1-3-20-11-7-9(4-5-12(16)17)6-10(15)13(11)21-8(2)14(18)19/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid?
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid has a molecular weight of 359.17 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 76914316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).