(3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid

C25H22F2O5 — CID 118145233

About (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 118145233) has the molecular formula C25H22F2O5 and a molecular weight of 440.44 g/mol. Its IUPAC name is (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid
• PubChem CID: 118145233
• Molecular Formula: C25H22F2O5
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.14
• IUPAC Name: (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@H](O)CC(=O)O)c2)c1
• InChI: InChI=1S/C25H22F2O5/c1-31-15-5-9-21(26)20(12-15)19-7-6-17-18(25(19)27)8-10-23(17)32-16-4-2-3-14(11-16)22(28)13-24(29)30/h2-7,9,11-12,22-23,28H,8,10,13H2,1H3,(H,29,30)/t22-,23-/m1/s1
• InChIKey: PEMKGIQLWSYROM-DHIUTWEWSA-N
• XLogP: 5.21
• 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	440.44
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid?

The IUPAC name of (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid (CID 118145233) is (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid.

What is the SMILES notation for (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid?

The canonical SMILES for (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid is COc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@H](O)CC(=O)O)c2)c1.

What is the InChIKey of (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid?

The InChIKey is PEMKGIQLWSYROM-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H22F2O5/c1-31-15-5-9-21(26)20(12-15)19-7-6-17-18(25(19)27)8-10-23(17)32-16-4-2-3-14(11-16)22(28)13-24(29)30/h2-7,9,11-12,22-23,28H,8,10,13H2,1H3,(H,29,30)/t22-,23-/m1/s1.

What are the key properties of (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid?

(3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 440.44 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 118145233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).