ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate

C22H20Cl2FN3O2 — CID 1047227

IUPACethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C22H20Cl2FN3O2/c1-2-30-22(29)19-13-20(21-17(24)11-14(23)12-18(21)26-19)28-9-7-27(8-10-28)16-5-3-15(25)4-6-16/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHGRIETOQAWRIQJ-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.18
Rot. Bonds4

About ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate

ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 1047227) has the molecular formula C22H20Cl2FN3O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate
PubChem CID1047227
Molecular FormulaC22H20Cl2FN3O2
Molecular Weight448.33 g/mol
Exact Mass447.09
IUPAC Nameethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C22H20Cl2FN3O2/c1-2-30-22(29)19-13-20(21-17(24)11-14(23)12-18(21)26-19)28-9-7-27(8-10-28)16-5-3-15(25)4-6-16/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHGRIETOQAWRIQJ-UHFFFAOYSA-N
XLogP5.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-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 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate (CID 1047227) is ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate is CCOC(=O)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is HGRIETOQAWRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2/c1-2-30-22(29)19-13-20(21-17(24)11-14(23)12-18(21)26-19)28-9-7-27(8-10-28)16-5-3-15(25)4-6-16/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate?
ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 448.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 1047227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).