3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid

C19H13BrClF3O6 — CID 154647281

IUPAC3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2O)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C19H13BrClF3O6/c20-12-9-15(30-19(22,23)24)10(8-16(12)29-7-6-17(26)27)4-5-14(25)11-2-1-3-13(21)18(11)28/h1-5,8-9,28H,6-7H2,(H,26,27)/b5-4+
InChIKeyBAPJKOYJSMNNSZ-SNAWJCMRSA-N
MW509.66 g/mol
LogP5.46
Rot. Bonds8

About 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid

3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid (PubChem CID 154647281) has the molecular formula C19H13BrClF3O6 and a molecular weight of 509.66 g/mol. Its IUPAC name is 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid
PubChem CID154647281
Molecular FormulaC19H13BrClF3O6
Molecular Weight509.66 g/mol
Exact Mass507.95
IUPAC Name3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2O)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C19H13BrClF3O6/c20-12-9-15(30-19(22,23)24)10(8-16(12)29-7-6-17(26)27)4-5-14(25)11-2-1-3-13(21)18(11)28/h1-5,8-9,28H,6-7H2,(H,26,27)/b5-4+
InChIKeyBAPJKOYJSMNNSZ-SNAWJCMRSA-N
XLogP5.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 146460554
3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 154939611
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
CID 75941447
(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 154726872
3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 70922527
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid?
The IUPAC name of 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid (CID 154647281) is 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid is O=C(O)CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2O)c(OC(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid?
The InChIKey is BAPJKOYJSMNNSZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H13BrClF3O6/c20-12-9-15(30-19(22,23)24)10(8-16(12)29-7-6-17(26)27)4-5-14(25)11-2-1-3-13(21)18(11)28/h1-5,8-9,28H,6-7H2,(H,26,27)/b5-4+.
What are the key properties of 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid?
3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid has a molecular weight of 509.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid is sourced from PubChem (CID 154647281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).