3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

C25H20ClFO5 — CID 78093777

IUPAC3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(=O)C21O
InChIInChI=1S/C25H20ClFO5/c1-30-18-11-20(31-2)23-21(12-18)32-25(15-6-8-16(26)9-7-15)19(13-22(28)24(23,25)29)14-4-3-5-17(27)10-14/h3-12,19,29H,13H2,1-2H3
InChIKeyXPPBPZKTDWOHHE-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.73
Rot. Bonds4

About 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (PubChem CID 78093777) has the molecular formula C25H20ClFO5 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.

Molecular Properties

Compound Name3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
PubChem CID78093777
Molecular FormulaC25H20ClFO5
Molecular Weight454.88 g/mol
Exact Mass454.10
IUPAC Name3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(=O)C21O
InChIInChI=1S/C25H20ClFO5/c1-30-18-11-20(31-2)23-21(12-18)32-25(15-6-8-16(26)9-7-15)19(13-22(28)24(23,25)29)14-4-3-5-17(27)10-14/h3-12,19,29H,13H2,1-2H3
InChIKeyXPPBPZKTDWOHHE-UHFFFAOYSA-N
XLogP4.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The IUPAC name of 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (CID 78093777) is 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.
What is the SMILES notation for 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The canonical SMILES for 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one is COc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(=O)C21O.
What is the InChIKey of 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The InChIKey is XPPBPZKTDWOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO5/c1-30-18-11-20(31-2)23-21(12-18)32-25(15-6-8-16(26)9-7-15)19(13-22(28)24(23,25)29)14-4-3-5-17(27)10-14/h3-12,19,29H,13H2,1-2H3.
What are the key properties of 3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one has a molecular weight of 454.88 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 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-dihydrocyclopenta[b][1]benzofuran-1-one is sourced from PubChem (CID 78093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).