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

C31H34FNO6S — CID 123740130

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

methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123740130) has the molecular formula C31H34FNO6S and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-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-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123740130
• Molecular Formula: C31H34FNO6S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(CCNS(C)(=O)=O)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C31H34FNO6S/c1-18-13-20(11-12-33-40(4,35)36)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-22-5-6-23-21(15-29(34)37-3)17-38-28(23)16-22/h5-7,9,13-14,16,21,27,33H,8,10-12,15,17H2,1-4H3
• InChIKey: OSCXDQSWFNNJSE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-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-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123740130) is methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-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-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-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-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(CCNS(C)(=O)=O)cc5C)ccc(F)c43)ccc21.

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

The InChIKey is OSCXDQSWFNNJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO6S/c1-18-13-20(11-12-33-40(4,35)36)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-22-5-6-23-21(15-29(34)37-3)17-38-28(23)16-22/h5-7,9,13-14,16,21,27,33H,8,10-12,15,17H2,1-4H3.

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

methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 567.68 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123740130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).