[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H21ClN2O5 — CID 98206539

About [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 98206539) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 98206539
• Molecular Formula: C27H21ClN2O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.11
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H21ClN2O5/c28-19-9-4-16(5-10-19)25(31)15-35-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(29-24)17-6-11-20(12-7-17)30(33)34/h1-2,4-14,21-22,26,29H,3,15H2/t21-,22-,26+/m1/s1
• InChIKey: XPEPMBPPFRKPAJ-DRLORSAXSA-N
• XLogP: 6.11
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 98206539) is [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(Cl)cc1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is XPEPMBPPFRKPAJ-DRLORSAXSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c28-19-9-4-16(5-10-19)25(31)15-35-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(29-24)17-6-11-20(12-7-17)30(33)34/h1-2,4-14,21-22,26,29H,3,15H2/t21-,22-,26+/m1/s1.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 98206539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).