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

C27H21BrClNO3 — CID 92905835

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

[2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 92905835) has the molecular formula C27H21BrClNO3 and a molecular weight of 522.83 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 92905835
• Molecular Formula: C27H21BrClNO3
• Molecular Weight: 522.83 g/mol
• Exact Mass: 521.04
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-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(Cl)cc1)N2)c1ccc(Br)cc1
• InChI: InChI=1S/C27H21BrClNO3/c28-19-9-4-16(5-10-19)25(31)15-33-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(30-24)17-6-11-20(29)12-7-17/h1-2,4-14,21-22,26,30H,3,15H2/t21-,22-,26+/m1/s1
• InChIKey: KLYBIUZHJWOXQZ-DRLORSAXSA-N
• XLogP: 6.97
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.83
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 92905835) is [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

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

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-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(Cl)cc1)N2)c1ccc(Br)cc1.

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

The InChIKey is KLYBIUZHJWOXQZ-DRLORSAXSA-N. The full InChI is InChI=1S/C27H21BrClNO3/c28-19-9-4-16(5-10-19)25(31)15-33-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(30-24)17-6-11-20(29)12-7-17/h1-2,4-14,21-22,26,30H,3,15H2/t21-,22-,26+/m1/s1.

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

[2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 522.83 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 92905835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).