(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid

C10H8BrFO3 — CID 65203874

IUPAC(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFO3/c11-8-4-3-7(6-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+
InChIKeyQAGJLKDRXDZGLS-OWOJBTEDSA-N
MW275.07 g/mol
LogP2.61
Rot. Bonds4

About (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid

(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid (PubChem CID 65203874) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
PubChem CID65203874
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Name(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFO3/c11-8-4-3-7(6-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+
InChIKeyQAGJLKDRXDZGLS-OWOJBTEDSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid (CID 65203874) is (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1ccc(Br)c(F)c1.
What is the InChIKey of (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid?
The InChIKey is QAGJLKDRXDZGLS-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8BrFO3/c11-8-4-3-7(6-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid?
(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid has a molecular weight of 275.07 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 65203874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).