(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate

C15H9ClFNO3 — CID 18286354

IUPAC(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
SMILESN#Cc1ccccc1OC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C15H9ClFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2
InChIKeyZGCZROIFGSFPHA-UHFFFAOYSA-N
MW305.69 g/mol
LogP3.34
Rot. Bonds4

About (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate

(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate (PubChem CID 18286354) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
PubChem CID18286354
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
SMILESN#Cc1ccccc1OC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C15H9ClFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2
InChIKeyZGCZROIFGSFPHA-UHFFFAOYSA-N
XLogP3.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate?
The IUPAC name of (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate (CID 18286354) is (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate.
What is the SMILES notation for (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate?
The canonical SMILES for (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate is N#Cc1ccccc1OC(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate?
The InChIKey is ZGCZROIFGSFPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-12-7-11(17)5-6-14(12)20-9-15(19)21-13-4-2-1-3-10(13)8-18/h1-7H,9H2.
What are the key properties of (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate?
(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate has a molecular weight of 305.69 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate is sourced from PubChem (CID 18286354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).