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

C26H25FO5 — CID 157099961

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

(2S,3R)-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 157099961) has the molecular formula C26H25FO5 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S,3R)-3-[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: (2S,3R)-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 157099961
• Molecular Formula: C26H25FO5
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.17
• IUPAC Name: (2S,3R)-3-[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)c2)c1
• InChI: InChI=1S/C26H25FO5/c1-15(26(29)30)25(28)18-4-3-5-20(13-18)32-24-11-7-16-12-17(6-9-21(16)24)22-14-19(31-2)8-10-23(22)27/h3-6,8-10,12-15,24-25,28H,7,11H2,1-2H3,(H,29,30)/t15-,24+,25+/m0/s1
• InChIKey: AFQNRRWXPHYOSJ-WOMWNREXSA-N
• XLogP: 5.32
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[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 (2S,3R)-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid (CID 157099961) is (2S,3R)-3-[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 (2S,3R)-3-[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 (2S,3R)-3-[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)c2)c1.

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

The InChIKey is AFQNRRWXPHYOSJ-WOMWNREXSA-N. The full InChI is InChI=1S/C26H25FO5/c1-15(26(29)30)25(28)18-4-3-5-20(13-18)32-24-11-7-16-12-17(6-9-21(16)24)22-14-19(31-2)8-10-23(22)27/h3-6,8-10,12-15,24-25,28H,7,11H2,1-2H3,(H,29,30)/t15-,24+,25+/m0/s1.

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

(2S,3R)-3-[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 436.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[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 157099961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).