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

C35H26ClN3O7 — CID 5121870

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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 5121870) has the molecular formula C35H26ClN3O7 and a molecular weight of 636.06 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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: 5121870
• Molecular Formula: C35H26ClN3O7
• Molecular Weight: 636.06 g/mol
• Exact Mass: 635.15
• IUPAC Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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(Cl)c([N+](=O)[O-])c5)c5cc(C)ccc5n4)cc3)C(=O)C21
• InChI: InChI=1S/C35H26ClN3O7/c1-17-3-10-27-24(11-17)25(35(43)46-16-30(40)20-6-9-26(36)29(14-20)39(44)45)15-28(37-27)19-4-7-22(8-5-19)38-33(41)31-21-12-18(2)23(13-21)32(31)34(38)42/h3-12,14-15,21,23,31-32H,13,16H2,1-2H3
• InChIKey: JFFHAGIONUFBMF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.06
LogP ≤ 5	6.51
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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 5121870) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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(Cl)c([N+](=O)[O-])c5)c5cc(C)ccc5n4)cc3)C(=O)C21.

What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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 JFFHAGIONUFBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClN3O7/c1-17-3-10-27-24(11-17)25(35(43)46-16-30(40)20-6-9-26(36)29(14-20)39(44)45)15-28(37-27)19-4-7-22(8-5-19)38-33(41)31-21-12-18(2)23(13-21)32(31)34(38)42/h3-12,14-15,21,23,31-32H,13,16H2,1-2H3.

What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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 636.06 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-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 5121870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).