(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate

C16H8Cl3NO2 — CID 1315388

IUPAC(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3NO2/c17-9-3-4-11(13(19)8-9)16(21)22-14-6-5-12(18)10-2-1-7-20-15(10)14/h1-8H
InChIKeyXWEPNJGVEWCKHY-UHFFFAOYSA-N
MW352.60 g/mol
LogP5.41
Rot. Bonds2

About (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate

(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate (PubChem CID 1315388) has the molecular formula C16H8Cl3NO2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate
PubChem CID1315388
Molecular FormulaC16H8Cl3NO2
Molecular Weight352.60 g/mol
Exact Mass350.96
IUPAC Name(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3NO2/c17-9-3-4-11(13(19)8-9)16(21)22-14-6-5-12(18)10-2-1-7-20-15(10)14/h1-8H
InChIKeyXWEPNJGVEWCKHY-UHFFFAOYSA-N
XLogP5.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate?
The IUPAC name of (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate (CID 1315388) is (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate.
What is the SMILES notation for (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate?
The canonical SMILES for (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate is O=C(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate?
The InChIKey is XWEPNJGVEWCKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3NO2/c17-9-3-4-11(13(19)8-9)16(21)22-14-6-5-12(18)10-2-1-7-20-15(10)14/h1-8H.
What are the key properties of (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate?
(5-chloroquinolin-8-yl) 2,4-dichlorobenzoate has a molecular weight of 352.60 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) 2,4-dichlorobenzoate is sourced from PubChem (CID 1315388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).