4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H23ClN2O3 — CID 4638664

About 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 4638664) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 4638664
• Molecular Formula: C26H23ClN2O3
• Molecular Weight: 446.93 g/mol
• Exact Mass: 446.14
• IUPAC Name: 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc([N+](=O)[O-])c2c1NC(c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21
• InChI: InChI=1S/C26H23ClN2O3/c1-16-5-14-23(29(30)31)24-21-3-2-4-22(21)26(28-25(16)24)18-8-12-20(13-9-18)32-15-17-6-10-19(27)11-7-17/h2-3,5-14,21-22,26,28H,4,15H2,1H3
• InChIKey: USDLBYONAFLMIO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.93
LogP ≤ 5	6.96
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'}, {'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 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 4638664) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc([N+](=O)[O-])c2c1NC(c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is USDLBYONAFLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-5-14-23(29(30)31)24-21-3-2-4-22(21)26(28-25(16)24)18-8-12-20(13-9-18)32-15-17-6-10-19(27)11-7-17/h2-3,5-14,21-22,26,28H,4,15H2,1H3.

What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 446.93 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 4638664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).