methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H41FO7S — CID 123958288

About methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123958288) has the molecular formula C34H41FO7S and a molecular weight of 612.76 g/mol. Its IUPAC name is methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123958288
• Molecular Formula: C34H41FO7S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.26
• IUPAC Name: methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(C5=C(C)CC(OCC(C)(C)CS(C)(=O)=O)C=C5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C34H41FO7S/c1-20-13-24(41-18-34(3,4)19-43(6,37)38)14-21(2)32(20)26-9-11-28(35)33-27(26)10-12-29(33)42-23-7-8-25-22(15-31(36)39-5)17-40-30(25)16-23/h7-9,11,13,16,22,24,29H,10,12,14-15,17-19H2,1-6H3
• InChIKey: VIYFJOZFBPZEHZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123958288) is methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-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-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(C5=C(C)CC(OCC(C)(C)CS(C)(=O)=O)C=C5C)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is VIYFJOZFBPZEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO7S/c1-20-13-24(41-18-34(3,4)19-43(6,37)38)14-21(2)32(20)26-9-11-28(35)33-27(26)10-12-29(33)42-23-7-8-25-22(15-31(36)39-5)17-40-30(25)16-23/h7-9,11,13,16,22,24,29H,10,12,14-15,17-19H2,1-6H3.

What are the key properties of methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 612.76 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[4-[4-(2,2-dimethyl-3-methylsulfonylpropoxy)-2,6-dimethylcyclohexa-1,5-dien-1-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123958288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).