2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol

C30H33FO7S — CID 123999662

About 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol

2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol (PubChem CID 123999662) has the molecular formula C30H33FO7S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol.

Molecular Properties

• Compound Name: 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol
• PubChem CID: 123999662
• Molecular Formula: C30H33FO7S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol
• SMILES: Cc1cc(OCCCS(C)(=O)=O)c2c(c1-c1ccc(F)c(COc3ccc4c(c3)OCC4CC(O)O)c1)CC2
• InChI: InChI=1S/C30H33FO7S/c1-18-12-27(36-10-3-11-39(2,34)35)24-7-8-25(24)30(18)19-4-9-26(31)21(13-19)17-37-22-5-6-23-20(14-29(32)33)16-38-28(23)15-22/h4-6,9,12-13,15,20,29,32-33H,3,7-8,10-11,14,16-17H2,1-2H3
• InChIKey: UJUYLWLGOOCBNT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol?

The IUPAC name of 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol (CID 123999662) is 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol.

What is the SMILES notation for 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol?

The canonical SMILES for 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol is Cc1cc(OCCCS(C)(=O)=O)c2c(c1-c1ccc(F)c(COc3ccc4c(c3)OCC4CC(O)O)c1)CC2.

What is the InChIKey of 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol?

The InChIKey is UJUYLWLGOOCBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO7S/c1-18-12-27(36-10-3-11-39(2,34)35)24-7-8-25(24)30(18)19-4-9-26(31)21(13-19)17-37-22-5-6-23-20(14-29(32)33)16-38-28(23)15-22/h4-6,9,12-13,15,20,29,32-33H,3,7-8,10-11,14,16-17H2,1-2H3.

What are the key properties of 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol?

2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol has a molecular weight of 556.65 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2-fluoro-5-[3-methyl-5-(3-methylsulfonylpropoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethane-1,1-diol is sourced from PubChem (CID 123999662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).