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

C30H28FNO7 — CID 90199432

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

2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199432) has the molecular formula C30H28FNO7 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-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-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90199432
• Molecular Formula: C30H28FNO7
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC(C)(O)COc1cc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc1C#N
• InChI: InChI=1S/C30H28FNO7/c1-30(2,35)16-37-26-12-19(4-3-17(26)14-32)38-24-10-8-23(31)29-22(24)7-9-25(29)39-20-5-6-21-18(11-28(33)34)15-36-27(21)13-20/h3-6,8,10,12-13,18,25,35H,7,9,11,15-16H2,1-2H3,(H,33,34)/t18-,25-/m1/s1
• InChIKey: MCTRHJWCHIFAOJ-IQGLISFBSA-N
• XLogP: 5.66
• TPSA: 118.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-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-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199432) is 2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-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-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-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-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)COc1cc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc1C#N.

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

The InChIKey is MCTRHJWCHIFAOJ-IQGLISFBSA-N. The full InChI is InChI=1S/C30H28FNO7/c1-30(2,35)16-37-26-12-19(4-3-17(26)14-32)38-24-10-8-23(31)29-22(24)7-9-25(29)39-20-5-6-21-18(11-28(33)34)15-36-27(21)13-20/h3-6,8,10,12-13,18,25,35H,7,9,11,15-16H2,1-2H3,(H,33,34)/t18-,25-/m1/s1.

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

2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 533.55 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[4-cyano-3-(2-hydroxy-2-methylpropoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).