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

C33H28F2O6 — CID 123947817

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

methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123947817) has the molecular formula C33H28F2O6 and a molecular weight of 558.58 g/mol. Its IUPAC name is methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-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-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123947817
• Molecular Formula: C33H28F2O6
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.19
• IUPAC Name: methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(Oc5ccc(OCc6ccccc6)c(F)c5)ccc(F)c43)ccc21
• InChI: InChI=1S/C33H28F2O6/c1-37-32(36)15-21-19-39-31-17-23(7-9-24(21)31)41-30-13-10-25-28(14-11-26(34)33(25)30)40-22-8-12-29(27(35)16-22)38-18-20-5-3-2-4-6-20/h2-9,11-12,14,16-17,21,30H,10,13,15,18-19H2,1H3
• InChIKey: QJQYYSSMSBWPFW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-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-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123947817) is methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-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-(3-fluoro-4-phenylmethoxyphenoxy)-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-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(Oc5ccc(OCc6ccccc6)c(F)c5)ccc(F)c43)ccc21.

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

The InChIKey is QJQYYSSMSBWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2O6/c1-37-32(36)15-21-19-39-31-17-23(7-9-24(21)31)41-30-13-10-25-28(14-11-26(34)33(25)30)40-22-8-12-29(27(35)16-22)38-18-20-5-3-2-4-6-20/h2-9,11-12,14,16-17,21,30H,10,13,15,18-19H2,1H3.

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

methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 558.58 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123947817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).