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

C31H30FNO6 — CID 90199143

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

methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199143) has the molecular formula C31H30FNO6 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90199143
• Molecular Formula: C31H30FNO6
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.21
• IUPAC Name: methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(C(=O)N6CCCC6)cc5)ccc(F)c43)ccc21
• InChI: InChI=1S/C31H30FNO6/c1-36-29(34)16-20-18-37-28-17-22(8-9-23(20)28)39-27-12-10-24-26(13-11-25(32)30(24)27)38-21-6-4-19(5-7-21)31(35)33-14-2-3-15-33/h4-9,11,13,17,20,27H,2-3,10,12,14-16,18H2,1H3/t20?,27-/m1/s1
• InChIKey: LZNFVCQIOKMMQG-MQBBKVSDSA-N
• XLogP: 5.96
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199143) is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-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-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(C(=O)N6CCCC6)cc5)ccc(F)c43)ccc21.

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

The InChIKey is LZNFVCQIOKMMQG-MQBBKVSDSA-N. The full InChI is InChI=1S/C31H30FNO6/c1-36-29(34)16-20-18-37-28-17-22(8-9-23(20)28)39-27-12-10-24-26(13-11-25(32)30(24)27)38-21-6-4-19(5-7-21)31(35)33-14-2-3-15-33/h4-9,11,13,17,20,27H,2-3,10,12,14-16,18H2,1H3/t20?,27-/m1/s1.

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

methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 531.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-7-fluoro-4-[4-(pyrrolidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).