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

C34H24ClN3O7 — CID 4179914

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

[2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4179914) has the molecular formula C34H24ClN3O7 and a molecular weight of 622.03 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4179914
• Molecular Formula: C34H24ClN3O7
• Molecular Weight: 622.03 g/mol
• Exact Mass: 621.13
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21
• InChI: InChI=1S/C34H24ClN3O7/c1-17-12-20-13-24(17)31-30(20)32(40)37(33(31)41)22-7-2-18(3-8-22)28-15-26(25-14-21(35)6-11-27(25)36-28)34(42)45-16-29(39)19-4-9-23(10-5-19)38(43)44/h2-12,14-15,20,24,30-31H,13,16H2,1H3
• InChIKey: AOGUYVJPFYWRHC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.03
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4179914) is [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-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-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21.

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

The InChIKey is AOGUYVJPFYWRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClN3O7/c1-17-12-20-13-24(17)31-30(20)32(40)37(33(31)41)22-7-2-18(3-8-22)28-15-26(25-14-21(35)6-11-27(25)36-28)34(42)45-16-29(39)19-4-9-23(10-5-19)38(43)44/h2-12,14-15,20,24,30-31H,13,16H2,1H3.

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

[2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 622.03 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4179914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).