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

C28H26F2O4 — CID 123968102

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

3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 123968102) has the molecular formula C28H26F2O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• PubChem CID: 123968102
• Molecular Formula: C28H26F2O4
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2cc3c(cc2F)C(Oc2cccc(C(CC(=O)O)C4CC4)c2)CC3)c1
• InChI: InChI=1S/C28H26F2O4/c1-33-19-8-9-25(29)24(13-19)23-12-18-7-10-27(22(18)14-26(23)30)34-20-4-2-3-17(11-20)21(15-28(31)32)16-5-6-16/h2-4,8-9,11-14,16,21,27H,5-7,10,15H2,1H3,(H,31,32)
• InChIKey: RDTGCBWYIQMWCS-UHFFFAOYSA-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 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 123968102) is 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is COc1ccc(F)c(-c2cc3c(cc2F)C(Oc2cccc(C(CC(=O)O)C4CC4)c2)CC3)c1.

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

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

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

3-cyclopropyl-3-[3-[[6-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 3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 123968102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).