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

C26H24BrNO3 — CID 17238802

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

4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (PubChem CID 17238802) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• PubChem CID: 17238802
• Molecular Formula: C26H24BrNO3
• Molecular Weight: 478.39 g/mol
• Exact Mass: 477.09
• IUPAC Name: 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• SMILES: Oc1ccc(Br)cc1C1Nc2c(OCCOc3ccccc3)cccc2C2C=CCC21
• InChI: InChI=1S/C26H24BrNO3/c27-17-12-13-23(29)22(16-17)25-20-9-4-8-19(20)21-10-5-11-24(26(21)28-25)31-15-14-30-18-6-2-1-3-7-18/h1-8,10-13,16,19-20,25,28-29H,9,14-15H2
• InChIKey: YHJSAWSDIHRNCH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The IUPAC name of 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (CID 17238802) is 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is Oc1ccc(Br)cc1C1Nc2c(OCCOc3ccccc3)cccc2C2C=CCC21.

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

The InChIKey is YHJSAWSDIHRNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO3/c27-17-12-13-23(29)22(16-17)25-20-9-4-8-19(20)21-10-5-11-24(26(21)28-25)31-15-14-30-18-6-2-1-3-7-18/h1-8,10-13,16,19-20,25,28-29H,9,14-15H2.

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

4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol has a molecular weight of 478.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is sourced from PubChem (CID 17238802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).