2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid

C16H11BrClFO3 — CID 88987127

IUPAC2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid
SMILESC=C(c1cc(F)cc(Br)c1)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H11BrClFO3/c1-9(10-4-11(17)6-13(19)5-10)14-7-12(18)2-3-15(14)22-8-16(20)21/h2-7H,1,8H2,(H,20,21)
InChIKeyLILKRZLRBYWYHK-UHFFFAOYSA-N
MW385.62 g/mol
LogP4.77
Rot. Bonds5

About 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid

2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid (PubChem CID 88987127) has the molecular formula C16H11BrClFO3 and a molecular weight of 385.62 g/mol. Its IUPAC name is 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid
PubChem CID88987127
Molecular FormulaC16H11BrClFO3
Molecular Weight385.62 g/mol
Exact Mass383.96
IUPAC Name2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid
SMILESC=C(c1cc(F)cc(Br)c1)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H11BrClFO3/c1-9(10-4-11(17)6-13(19)5-10)14-7-12(18)2-3-15(14)22-8-16(20)21/h2-7H,1,8H2,(H,20,21)
InChIKeyLILKRZLRBYWYHK-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid (CID 88987127) is 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid is C=C(c1cc(F)cc(Br)c1)c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid?
The InChIKey is LILKRZLRBYWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFO3/c1-9(10-4-11(17)6-13(19)5-10)14-7-12(18)2-3-15(14)22-8-16(20)21/h2-7H,1,8H2,(H,20,21).
What are the key properties of 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid?
2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid has a molecular weight of 385.62 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-bromo-5-fluorophenyl)ethenyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 88987127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).