methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

C27H25FO6 — CID 126703187

About methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (PubChem CID 126703187) has the molecular formula C27H25FO6 and a molecular weight of 464.49 g/mol. Its IUPAC name is methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• PubChem CID: 126703187
• Molecular Formula: C27H25FO6
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.16
• IUPAC Name: methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)cc5)ccc(F)c43)ccc21
• InChI: InChI=1S/C27H25FO6/c1-31-26(30)13-2-16-15-32-25-14-19(7-8-20(16)25)34-24-11-9-21-23(12-10-22(28)27(21)24)33-18-5-3-17(29)4-6-18/h3-8,10,12,14,16,24,29H,2,9,11,13,15H2,1H3/t16-,24-/m1/s1
• InChIKey: MAHSYBFQOJSBFG-VOIUYBSRSA-N
• XLogP: 5.82
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (CID 126703187) is methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

The canonical SMILES for methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is COC(=O)CC[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)cc5)ccc(F)c43)ccc21.

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

The InChIKey is MAHSYBFQOJSBFG-VOIUYBSRSA-N. The full InChI is InChI=1S/C27H25FO6/c1-31-26(30)13-2-16-15-32-25-14-19(7-8-20(16)25)34-24-11-9-21-23(12-10-22(28)27(21)24)33-18-5-3-17(29)4-6-18/h3-8,10,12,14,16,24,29H,2,9,11,13,15H2,1H3/t16-,24-/m1/s1.

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

methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate has a molecular weight of 464.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-6-[[(1R)-7-fluoro-4-(4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 126703187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).