(2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid

C26H24F2O5 — CID 144857517

About (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid

(2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 144857517) has the molecular formula C26H24F2O5 and a molecular weight of 454.47 g/mol. Its IUPAC name is (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 144857517
• Molecular Formula: C26H24F2O5
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.16
• IUPAC Name: (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](O)[C@@H](C)C(=O)O)c2F)c1
• InChI: InChI=1S/C26H24F2O5/c1-14(26(30)31)25(29)19-4-3-5-23(24(19)28)33-22-11-7-15-12-16(6-9-18(15)22)20-13-17(32-2)8-10-21(20)27/h3-6,8-10,12-14,22,25,29H,7,11H2,1-2H3,(H,30,31)/t14-,22-,25-/m1/s1
• InChIKey: DMHZYASZRFYNOQ-UQSXEEQZSA-N
• XLogP: 5.46
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid (CID 144857517) is (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](O)[C@@H](C)C(=O)O)c2F)c1.

What is the InChIKey of (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is DMHZYASZRFYNOQ-UQSXEEQZSA-N. The full InChI is InChI=1S/C26H24F2O5/c1-14(26(30)31)25(29)19-4-3-5-23(24(19)28)33-22-11-7-15-12-16(6-9-18(15)22)20-13-17(32-2)8-10-21(20)27/h3-6,8-10,12-14,22,25,29H,7,11H2,1-2H3,(H,30,31)/t14-,22-,25-/m1/s1.

What are the key properties of (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid?

(2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 454.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 144857517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).