ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate

C18H13ClFNO2 — CID 14780581

IUPACethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO2/c1-2-23-18(22)16-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)21-17(16)19/h3-10H,2H2,1H3
InChIKeyCTYKESKGGABODQ-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.87
Rot. Bonds3

About ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate

ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate (PubChem CID 14780581) has the molecular formula C18H13ClFNO2 and a molecular weight of 329.76 g/mol. Its IUPAC name is ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate
PubChem CID14780581
Molecular FormulaC18H13ClFNO2
Molecular Weight329.76 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO2/c1-2-23-18(22)16-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)21-17(16)19/h3-10H,2H2,1H3
InChIKeyCTYKESKGGABODQ-UHFFFAOYSA-N
XLogP4.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-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 ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate (CID 14780581) is ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate?
The InChIKey is CTYKESKGGABODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2/c1-2-23-18(22)16-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)21-17(16)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate?
ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate has a molecular weight of 329.76 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate is sourced from PubChem (CID 14780581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).