(3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

C28H26F2O3 — CID 122578719

About (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 122578719) has the molecular formula C28H26F2O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• PubChem CID: 122578719
• Molecular Formula: C28H26F2O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.19
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• SMILES: Cc1ccc(F)c(-c2cc3c(cc2F)[C@H](Oc2cccc([C@@H](CC(=O)O)C4CC4)c2)CC3)c1
• InChI: InChI=1S/C28H26F2O3/c1-16-5-9-25(29)23(11-16)24-13-19-8-10-27(22(19)14-26(24)30)33-20-4-2-3-18(12-20)21(15-28(31)32)17-6-7-17/h2-5,9,11-14,17,21,27H,6-8,10,15H2,1H3,(H,31,32)/t21-,27+/m0/s1
• InChIKey: XKSZSJLATMZJFI-KDYSTLNUSA-N
• XLogP: 6.97
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 122578719) is (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is Cc1ccc(F)c(-c2cc3c(cc2F)[C@H](Oc2cccc([C@@H](CC(=O)O)C4CC4)c2)CC3)c1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The InChIKey is XKSZSJLATMZJFI-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H26F2O3/c1-16-5-9-25(29)23(11-16)24-13-19-8-10-27(22(19)14-26(24)30)33-20-4-2-3-18(12-20)21(15-28(31)32)17-6-7-17/h2-5,9,11-14,17,21,27H,6-8,10,15H2,1H3,(H,31,32)/t21-,27+/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 448.51 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 122578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).