2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H25F2NO5 — CID 86722200

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86722200) has the molecular formula C31H25F2NO5 and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 86722200
• Molecular Formula: C31H25F2NO5
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cccc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)c(F)c2)n1
• InChI: InChI=1S/C31H25F2NO5/c1-17-3-2-4-25(34-17)18-5-10-27(24(33)13-18)39-26-12-9-23(32)31-22(26)8-11-28(31)38-20-6-7-21-19(14-30(35)36)16-37-29(21)15-20/h2-7,9-10,12-13,15,19,28H,8,11,14,16H2,1H3,(H,35,36)/t19-,28-/m1/s1
• InChIKey: QFDOMDVHDUEJNN-WHLCRQNOSA-N
• XLogP: 7.14
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86722200) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cccc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)c(F)c2)n1.

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

The InChIKey is QFDOMDVHDUEJNN-WHLCRQNOSA-N. The full InChI is InChI=1S/C31H25F2NO5/c1-17-3-2-4-25(34-17)18-5-10-27(24(33)13-18)39-26-12-9-23(32)31-22(26)8-11-28(31)38-20-6-7-21-19(14-30(35)36)16-37-29(21)15-20/h2-7,9-10,12-13,15,19,28H,8,11,14,16H2,1H3,(H,35,36)/t19-,28-/m1/s1.

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

2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 529.54 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86722200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).