6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C26H21NO4 — CID 2901613

About 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 2901613) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
• PubChem CID: 2901613
• Molecular Formula: C26H21NO4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.15
• IUPAC Name: 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
• SMILES: O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1NC(C(=O)O)C1CC=CC21
• InChI: InChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)
• InChIKey: MCIYJCSAOJOHTR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?

The IUPAC name of 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 2901613) is 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?

The canonical SMILES for 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1NC(C(=O)O)C1CC=CC21.

What is the InChIKey of 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?

The InChIKey is MCIYJCSAOJOHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29).

What are the key properties of 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?

6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 2901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).