ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate

C90H80Cl3F4N9O12 — CID 161230968

About ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate

ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate (PubChem CID 161230968) has the molecular formula C90H80Cl3F4N9O12 and a molecular weight of 1662.03 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
• PubChem CID: 161230968
• Molecular Formula: C90H80Cl3F4N9O12
• Molecular Weight: 1662.03 g/mol
• Exact Mass: 1659.49
• IUPAC Name: ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
• InChI: InChI=1S/C30H26Cl2FN3O4.C30H27ClFN3O4.C30H27F2N3O4/c1-2-40-30(39)26-27(34-13-15-35(16-14-34)28(37)20-9-12-23(31)24(32)17-20)22-5-3-4-6-25(22)36(29(26)38)18-19-7-10-21(33)11-8-19;1-2-39-30(38)26-27(33-15-17-34(18-16-33)28(36)21-9-11-22(31)12-10-21)24-5-3-4-6-25(24)35(29(26)37)19-20-7-13-23(32)14-8-20;1-2-39-30(38)26-27(33-15-17-34(18-16-33)28(36)21-9-13-23(32)14-10-21)24-5-3-4-6-25(24)35(29(26)37)19-20-7-11-22(31)12-8-20/h3-12,17H,2,13-16,18H2,1H3;2*3-14H,2,15-19H2,1H3
• InChIKey: UYSXZGRUVLRBJI-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 215.55 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.03
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate (CID 161230968) is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.

What is the InChIKey of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate?

The InChIKey is UYSXZGRUVLRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4.C30H27ClFN3O4.C30H27F2N3O4/c1-2-40-30(39)26-27(34-13-15-35(16-14-34)28(37)20-9-12-23(31)24(32)17-20)22-5-3-4-6-25(22)36(29(26)38)18-19-7-10-21(33)11-8-19;1-2-39-30(38)26-27(33-15-17-34(18-16-33)28(36)21-9-11-22(31)12-10-21)24-5-3-4-6-25(24)35(29(26)37)19-20-7-13-23(32)14-8-20;1-2-39-30(38)26-27(33-15-17-34(18-16-33)28(36)21-9-13-23(32)14-10-21)24-5-3-4-6-25(24)35(29(26)37)19-20-7-11-22(31)12-8-20/h3-12,17H,2,13-16,18H2,1H3;2*3-14H,2,15-19H2,1H3.

What are the key properties of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate?

ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 1662.03 g/mol, XLogP of 15.08, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 161230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).