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

C27H25FO5 — CID 85468902

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

2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 85468902) has the molecular formula C27H25FO5 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-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)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 85468902
• Molecular Formula: C27H25FO5
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.17
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cccc(C)c1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
• InChI: InChI=1S/C27H25FO5/c1-15-4-3-5-16(2)27(15)33-22-11-9-21(28)26-20(22)8-10-23(26)32-18-6-7-19-17(12-25(29)30)14-31-24(19)13-18/h3-7,9,11,13,17,23H,8,10,12,14H2,1-2H3,(H,29,30)/t17-,23-/m1/s1
• InChIKey: JFJSQLLIQYFCPL-UZUQRXQVSA-N
• XLogP: 6.25
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-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)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 85468902) is 2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-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)-4-(2,6-dimethylphenoxy)-7-fluoro-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)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cccc(C)c1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.

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

The InChIKey is JFJSQLLIQYFCPL-UZUQRXQVSA-N. The full InChI is InChI=1S/C27H25FO5/c1-15-4-3-5-16(2)27(15)33-22-11-9-21(28)26-20(22)8-10-23(26)32-18-6-7-19-17(12-25(29)30)14-31-24(19)13-18/h3-7,9,11,13,17,23H,8,10,12,14H2,1-2H3,(H,29,30)/t17-,23-/m1/s1.

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

2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 85468902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).