(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate

C18H13ClFNO3 — CID 9458328

IUPAC(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
SMILESO=C(COc1ccc(F)cc1)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H13ClFNO3/c19-18-13(9-12-3-1-2-4-16(12)21-18)10-24-17(22)11-23-15-7-5-14(20)6-8-15/h1-9H,10-11H2
InChIKeyLVZFEJUOMOVBRZ-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.15
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate

(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate (PubChem CID 9458328) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
PubChem CID9458328
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Name(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
SMILESO=C(COc1ccc(F)cc1)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H13ClFNO3/c19-18-13(9-12-3-1-2-4-16(12)21-18)10-24-17(22)11-23-15-7-5-14(20)6-8-15/h1-9H,10-11H2
InChIKeyLVZFEJUOMOVBRZ-UHFFFAOYSA-N
XLogP4.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate (CID 9458328) is (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate is O=C(COc1ccc(F)cc1)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate?
The InChIKey is LVZFEJUOMOVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c19-18-13(9-12-3-1-2-4-16(12)21-18)10-24-17(22)11-23-15-7-5-14(20)6-8-15/h1-9H,10-11H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate?
(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate has a molecular weight of 345.76 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 9458328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).