2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H26O4 — CID 71059169

About 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71059169) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 71059169
• Molecular Formula: C27H26O4
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.18
• IUPAC Name: 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C27H26O4/c1-16-4-3-5-17(2)27(16)19-6-9-22-18(12-19)7-11-24(22)31-21-8-10-23-20(13-26(28)29)15-30-25(23)14-21/h3-6,8-10,12,14,20,24H,7,11,13,15H2,1-2H3,(H,28,29)/t20?,24-/m1/s1
• InChIKey: NMPYOWISGNZPLO-PIFIWZBESA-N
• XLogP: 5.99
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71059169) is 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-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-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cccc(C)c1-c1ccc2c(c1)CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is NMPYOWISGNZPLO-PIFIWZBESA-N. The full InChI is InChI=1S/C27H26O4/c1-16-4-3-5-17(2)27(16)19-6-9-22-18(12-19)7-11-24(22)31-21-8-10-23-20(13-26(28)29)15-30-25(23)14-21/h3-6,8-10,12,14,20,24H,7,11,13,15H2,1-2H3,(H,28,29)/t20?,24-/m1/s1.

What are the key properties of 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 414.50 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71059169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).