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

C27H23FO4 — CID 143426916

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

3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid (PubChem CID 143426916) has the molecular formula C27H23FO4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
• PubChem CID: 143426916
• Molecular Formula: C27H23FO4
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
• SMILES: C#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cc(OC)ccc4F)ccc32)cc1
• InChI: InChI=1S/C27H23FO4/c1-3-17(15-27(29)30)18-4-8-21(9-5-18)32-26-13-7-19-14-20(6-11-23(19)26)24-16-22(31-2)10-12-25(24)28/h1,4-6,8-12,14,16-17,26H,7,13,15H2,2H3,(H,29,30)
• InChIKey: DGULGOWZUJOYAI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid (CID 143426916) is 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid.

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

The canonical SMILES for 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid is C#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cc(OC)ccc4F)ccc32)cc1.

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

The InChIKey is DGULGOWZUJOYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO4/c1-3-17(15-27(29)30)18-4-8-21(9-5-18)32-26-13-7-19-14-20(6-11-23(19)26)24-16-22(31-2)10-12-25(24)28/h1,4-6,8-12,14,16-17,26H,7,13,15H2,2H3,(H,29,30).

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

3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid has a molecular weight of 430.48 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 143426916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).