3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H36F3NO7 — CID 22229851

About 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229851) has the molecular formula C29H36F3NO7 and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229851
• Molecular Formula: C29H36F3NO7
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O
• InChI: InChI=1S/C29H36F3NO7/c1-2-38-26(27(34)35)19-21-7-10-24(11-8-21)39-18-15-33(14-17-37-16-4-13-29(30,31)32)28(36)40-25-12-9-22-5-3-6-23(22)20-25/h7-12,20,26H,2-6,13-19H2,1H3,(H,34,35)
• InChIKey: GSWZUDAIFUYKGC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229851) is 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is GSWZUDAIFUYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO7/c1-2-38-26(27(34)35)19-21-7-10-24(11-8-21)39-18-15-33(14-17-37-16-4-13-29(30,31)32)28(36)40-25-12-9-22-5-3-6-23(22)20-25/h7-12,20,26H,2-6,13-19H2,1H3,(H,34,35).

What are the key properties of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 567.60 g/mol, XLogP of 5.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).