(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate

C17H12BrClFNO4 — CID 55555593

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12BrClFNO4/c1-2-23-15-6-10(8-21)5-12(18)17(15)25-16(22)9-24-11-3-4-14(20)13(19)7-11/h3-7H,2,9H2,1H3
InChIKeyRNHKRUIDADUWTG-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.50
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate

(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate (PubChem CID 55555593) has the molecular formula C17H12BrClFNO4 and a molecular weight of 428.64 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate
PubChem CID55555593
Molecular FormulaC17H12BrClFNO4
Molecular Weight428.64 g/mol
Exact Mass426.96
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12BrClFNO4/c1-2-23-15-6-10(8-21)5-12(18)17(15)25-16(22)9-24-11-3-4-14(20)13(19)7-11/h3-7H,2,9H2,1H3
InChIKeyRNHKRUIDADUWTG-UHFFFAOYSA-N
XLogP4.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate (CID 55555593) is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate is CCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccc(F)c(Cl)c1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate?
The InChIKey is RNHKRUIDADUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFNO4/c1-2-23-15-6-10(8-21)5-12(18)17(15)25-16(22)9-24-11-3-4-14(20)13(19)7-11/h3-7H,2,9H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate has a molecular weight of 428.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(3-chloro-4-fluorophenoxy)acetate is sourced from PubChem (CID 55555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).