3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C30H32ClNO4 — CID 46218903

About 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 46218903) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

• Compound Name: 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
• PubChem CID: 46218903
• Molecular Formula: C30H32ClNO4
• Molecular Weight: 506.04 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
• SMILES: OC1CC(c2ccccc2)C2(c3ccc(Cl)cc3)Oc3cc(OCCCN4CCCC4)ccc3C12O
• InChI: InChI=1S/C30H32ClNO4/c31-23-11-9-22(10-12-23)30-26(21-7-2-1-3-8-21)20-28(33)29(30,34)25-14-13-24(19-27(25)36-30)35-18-6-17-32-15-4-5-16-32/h1-3,7-14,19,26,28,33-34H,4-6,15-18,20H2
• InChIKey: XQSFVRMFBXLPNY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?

The IUPAC name of 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 46218903) is 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

What is the SMILES notation for 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?

The canonical SMILES for 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is OC1CC(c2ccccc2)C2(c3ccc(Cl)cc3)Oc3cc(OCCCN4CCCC4)ccc3C12O.

What is the InChIKey of 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?

The InChIKey is XQSFVRMFBXLPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO4/c31-23-11-9-22(10-12-23)30-26(21-7-2-1-3-8-21)20-28(33)29(30,34)25-14-13-24(19-27(25)36-30)35-18-6-17-32-15-4-5-16-32/h1-3,7-14,19,26,28,33-34H,4-6,15-18,20H2.

What are the key properties of 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?

3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 506.04 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 46218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).