2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H33NO6 — CID 121408053

About 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408053) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121408053
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCC(C)(C)O)cc(C)c1-c1c(C#N)ccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C32H33NO6/c1-18-11-23(38-17-32(3,4)36)12-19(2)30(18)31-20(15-33)5-7-25-26(31)9-10-27(25)39-22-6-8-24-21(13-29(34)35)16-37-28(24)14-22/h5-8,11-12,14,21,27,36H,9-10,13,16-17H2,1-4H3,(H,34,35)/t21?,27-/m1/s1
• InChIKey: VBESIOOIVGXURL-IAIRZMIISA-N
• XLogP: 6.01
• TPSA: 109.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408053) is 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC(C)(C)O)cc(C)c1-c1c(C#N)ccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is VBESIOOIVGXURL-IAIRZMIISA-N. The full InChI is InChI=1S/C32H33NO6/c1-18-11-23(38-17-32(3,4)36)12-19(2)30(18)31-20(15-33)5-7-25-26(31)9-10-27(25)39-22-6-8-24-21(13-29(34)35)16-37-28(24)14-22/h5-8,11-12,14,21,27,36H,9-10,13,16-17H2,1-4H3,(H,34,35)/t21?,27-/m1/s1.

What are the key properties of 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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 527.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-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 121408053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).