[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C18H11Cl2NO3 — CID 3783012

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl2NO3/c19-12-7-5-11(6-8-12)16(22)10-24-18(23)14-9-17(20)21-15-4-2-1-3-13(14)15/h1-9H,10H2
InChIKeyXEZGVPWKEIKLET-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.58
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 3783012) has the molecular formula C18H11Cl2NO3 and a molecular weight of 360.20 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID3783012
Molecular FormulaC18H11Cl2NO3
Molecular Weight360.20 g/mol
Exact Mass359.01
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl2NO3/c19-12-7-5-11(6-8-12)16(22)10-24-18(23)14-9-17(20)21-15-4-2-1-3-13(14)15/h1-9H,10H2
InChIKeyXEZGVPWKEIKLET-UHFFFAOYSA-N
XLogP4.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate 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-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 3783012) is [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is O=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is XEZGVPWKEIKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO3/c19-12-7-5-11(6-8-12)16(22)10-24-18(23)14-9-17(20)21-15-4-2-1-3-13(14)15/h1-9H,10H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 360.20 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 3783012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).