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

C28H26F2O4 — CID 118144977

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

(3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 118144977) has the molecular formula C28H26F2O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• PubChem CID: 118144977
• Molecular Formula: C28H26F2O4
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
• InChI: InChI=1S/C28H26F2O4/c1-33-18-7-11-25(29)24(14-18)22-9-8-20-21(28(22)30)10-12-26(20)34-19-4-2-3-17(13-19)23(15-27(31)32)16-5-6-16/h2-4,7-9,11,13-14,16,23,26H,5-6,10,12,15H2,1H3,(H,31,32)/t23-,26+/m0/s1
• InChIKey: JVJNJUYSUYURJV-JYFHCDHNSA-N
• XLogP: 6.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 118144977) is (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1.

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

The InChIKey is JVJNJUYSUYURJV-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H26F2O4/c1-33-18-7-11-25(29)24(14-18)22-9-8-20-21(28(22)30)10-12-26(20)34-19-4-2-3-17(13-19)23(15-27(31)32)16-5-6-16/h2-4,7-9,11,13-14,16,23,26H,5-6,10,12,15H2,1H3,(H,31,32)/t23-,26+/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 464.51 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 118144977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).