[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C33H21Cl3N2O5 — CID 3552088

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3552088) has the molecular formula C33H21Cl3N2O5 and a molecular weight of 631.90 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3552088
• Molecular Formula: C33H21Cl3N2O5
• Molecular Weight: 631.90 g/mol
• Exact Mass: 630.05
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H21Cl3N2O5/c34-19-8-11-22(25(36)13-19)27(39)15-43-33(42)23-14-26(37-30-21(23)2-1-3-24(30)35)16-6-9-20(10-7-16)38-31(40)28-17-4-5-18(12-17)29(28)32(38)41/h1-11,13-14,17-18,28-29H,12,15H2
• InChIKey: GYXDTQYCNXNZJC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.90
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 3552088) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is GYXDTQYCNXNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl3N2O5/c34-19-8-11-22(25(36)13-19)27(39)15-43-33(42)23-14-26(37-30-21(23)2-1-3-24(30)35)16-6-9-20(10-7-16)38-31(40)28-17-4-5-18(12-17)29(28)32(38)41/h1-11,13-14,17-18,28-29H,12,15H2.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 631.90 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).