[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid

C26H23ClFNO6 — CID 67609577

About [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid

[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid (PubChem CID 67609577) has the molecular formula C26H23ClFNO6 and a molecular weight of 499.92 g/mol. Its IUPAC name is [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid
• PubChem CID: 67609577
• Molecular Formula: C26H23ClFNO6
• Molecular Weight: 499.92 g/mol
• Exact Mass: 499.12
• IUPAC Name: [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid
• SMILES: COc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(=O)O)C21O
• InChI: InChI=1S/C26H23ClFNO6/c1-33-18-11-20(34-2)23-21(12-18)35-26(15-6-8-16(27)9-7-15)19(14-4-3-5-17(28)10-14)13-22(25(23,26)32)29-24(30)31/h3-12,19,22,29,32H,13H2,1-2H3,(H,30,31)
• InChIKey: HISUQNHYOTTZOR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid?

The IUPAC name of [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid (CID 67609577) is [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid.

What is the SMILES notation for [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid?

The canonical SMILES for [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid is COc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(=O)O)C21O.

What is the InChIKey of [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid?

The InChIKey is HISUQNHYOTTZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO6/c1-33-18-11-20(34-2)23-21(12-18)35-26(15-6-8-16(27)9-7-15)19(14-4-3-5-17(28)10-14)13-22(25(23,26)32)29-24(30)31/h3-12,19,22,29,32H,13H2,1-2H3,(H,30,31).

What are the key properties of [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid?

[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid has a molecular weight of 499.92 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamic acid is sourced from PubChem (CID 67609577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).