3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

C26H25FO4 — CID 143426838

About 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 143426838) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• PubChem CID: 143426838
• Molecular Formula: C26H25FO4
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
• SMILES: CCOc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2ccc(CCC(=O)O)cc2)c1
• InChI: InChI=1S/C26H25FO4/c1-2-30-21-10-12-24(27)23(16-21)19-6-11-22-18(15-19)7-13-25(22)31-20-8-3-17(4-9-20)5-14-26(28)29/h3-4,6,8-12,15-16,25H,2,5,7,13-14H2,1H3,(H,28,29)
• InChIKey: JOYLJVQRFIPMGB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 143426838) is 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCOc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2ccc(CCC(=O)O)cc2)c1.

What is the InChIKey of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

The InChIKey is JOYLJVQRFIPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-2-30-21-10-12-24(27)23(16-21)19-6-11-22-18(15-19)7-13-25(22)31-20-8-3-17(4-9-20)5-14-26(28)29/h3-4,6,8-12,15-16,25H,2,5,7,13-14H2,1H3,(H,28,29).

What are the key properties of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?

3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 143426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).