methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H25FN4O5 — CID 90199688

About methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199688) has the molecular formula C28H25FN4O5 and a molecular weight of 516.53 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90199688
• Molecular Formula: C28H25FN4O5
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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(-c6nnnn6C)cc5)ccc(F)c43)ccc21
• InChI: InChI=1S/C28H25FN4O5/c1-33-28(30-31-32-33)16-3-5-18(6-4-16)37-23-12-10-22(29)27-21(23)9-11-24(27)38-19-7-8-20-17(13-26(34)35-2)15-36-25(20)14-19/h3-8,10,12,14,17,24H,9,11,13,15H2,1-2H3/t17?,24-/m1/s1
• InChIKey: AODJGLMKKYBISQ-FZYLFJGDSA-N
• XLogP: 4.91
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199688) is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)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(-c6nnnn6C)cc5)ccc(F)c43)ccc21.

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

The InChIKey is AODJGLMKKYBISQ-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H25FN4O5/c1-33-28(30-31-32-33)16-3-5-18(6-4-16)37-23-12-10-22(29)27-21(23)9-11-24(27)38-19-7-8-20-17(13-26(34)35-2)15-36-25(20)14-19/h3-8,10,12,14,17,24H,9,11,13,15H2,1-2H3/t17?,24-/m1/s1.

What are the key properties of methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 516.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).