methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H33FO7S — CID 123517810

About methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123517810) has the molecular formula C31H33FO7S and a molecular weight of 568.66 g/mol. Its IUPAC name is methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123517810
• Molecular Formula: C31H33FO7S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.19
• IUPAC Name: methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(-c5cccc(OCCCS(C)(=O)=O)c5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C31H33FO7S/c1-19-22(6-4-7-27(19)37-14-5-15-40(3,34)35)24-10-12-26(32)31-25(24)11-13-28(31)39-21-8-9-23-20(16-30(33)36-2)18-38-29(23)17-21/h4,6-10,12,17,20,28H,5,11,13-16,18H2,1-3H3
• InChIKey: BNAXOPKLKZUCJV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123517810) is methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(-c5cccc(OCCCS(C)(=O)=O)c5C)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is BNAXOPKLKZUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO7S/c1-19-22(6-4-7-27(19)37-14-5-15-40(3,34)35)24-10-12-26(32)31-25(24)11-13-28(31)39-21-8-9-23-20(16-30(33)36-2)18-38-29(23)17-21/h4,6-10,12,17,20,28H,5,11,13-16,18H2,1-3H3.

What are the key properties of methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 568.66 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123517810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).