2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H22FNO6 — CID 123893859

About 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123893859) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123893859
• Molecular Formula: C27H22FNO6
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1nc2cc(Oc3ccc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)ccc2o1
• InChI: InChI=1S/C27H22FNO6/c1-14-29-21-11-16(3-7-23(21)33-14)34-22-9-6-20(28)27-19(22)5-8-24(27)35-17-2-4-18-15(10-26(30)31)13-32-25(18)12-17/h2-4,6-7,9,11-12,15,24H,5,8,10,13H2,1H3,(H,30,31)
• InChIKey: JNGJBUHQHANYFI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123893859) is 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc2cc(Oc3ccc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)ccc2o1.

What is the InChIKey of 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is JNGJBUHQHANYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-14-29-21-11-16(3-7-23(21)33-14)34-22-9-6-20(28)27-19(22)5-8-24(27)35-17-2-4-18-15(10-26(30)31)13-32-25(18)12-17/h2-4,6-7,9,11-12,15,24H,5,8,10,13H2,1H3,(H,30,31).

What are the key properties of 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[7-fluoro-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123893859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).