2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

C19H17Cl2NO2 — CID 17239638

About 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17239638) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
• PubChem CID: 17239638
• Molecular Formula: C19H17Cl2NO2
• Molecular Weight: 362.26 g/mol
• Exact Mass: 361.06
• IUPAC Name: 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
• SMILES: COc1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2
• InChI: InChI=1S/C19H17Cl2NO2/c1-24-11-5-6-17-14(9-11)12-3-2-4-13(12)18(22-17)15-7-10(20)8-16(21)19(15)23/h2-3,5-9,12-13,18,22-23H,4H2,1H3
• InChIKey: PRNUAQFPCOUWRO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.26
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?

The IUPAC name of 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17239638) is 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

What is the SMILES notation for 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?

The canonical SMILES for 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is COc1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2.

What is the InChIKey of 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?

The InChIKey is PRNUAQFPCOUWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-24-11-5-6-17-14(9-11)12-3-2-4-13(12)18(22-17)15-7-10(20)8-16(21)19(15)23/h2-3,5-9,12-13,18,22-23H,4H2,1H3.

What are the key properties of 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?

2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 362.26 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-(8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17239638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).