1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C26H23ClFN3O5S — CID 3373508

About 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3373508) has the molecular formula C26H23ClFN3O5S and a molecular weight of 544.00 g/mol. Its IUPAC name is 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 3373508
• Molecular Formula: C26H23ClFN3O5S
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.10
• IUPAC Name: 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccccc1F)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
• InChI: InChI=1S/C26H23ClFN3O5S/c1-2-36-14-11-16-23-17(13-22(24(23)27)37-21-10-6-5-9-19(21)30(32)33)25(15-7-3-4-8-18(15)28)29-26(16)20(12-14)31(34)35/h3-12,17,22-25,29H,2,13H2,1H3
• InChIKey: LYVIKIIUGCTGSK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3373508) is 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccccc1F)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21.

What is the InChIKey of 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is LYVIKIIUGCTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5S/c1-2-36-14-11-16-23-17(13-22(24(23)27)37-21-10-6-5-9-19(21)30(32)33)25(15-7-3-4-8-18(15)28)29-26(16)20(12-14)31(34)35/h3-12,17,22-25,29H,2,13H2,1H3.

What are the key properties of 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 544.00 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 3373508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).