2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid

C29H34FNO7 — CID 67461628

About 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid

2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid (PubChem CID 67461628) has the molecular formula C29H34FNO7 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid
• PubChem CID: 67461628
• Molecular Formula: C29H34FNO7
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid
• SMILES: CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCCOC4CCCCO4)cc3)cn(C(CC)C(=O)O)c12
• InChI: InChI=1S/C29H34FNO7/c1-3-14-36-24-13-12-22(30)26-27(24)31(23(4-2)29(33)34)18-21(28(26)32)19-8-10-20(11-9-19)35-16-17-38-25-7-5-6-15-37-25/h8-13,18,23,25H,3-7,14-17H2,1-2H3,(H,33,34)
• InChIKey: DQDOKVZMNHAPPY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid?

The IUPAC name of 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid (CID 67461628) is 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid.

What is the SMILES notation for 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid?

The canonical SMILES for 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCCOC4CCCCO4)cc3)cn(C(CC)C(=O)O)c12.

What is the InChIKey of 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid?

The InChIKey is DQDOKVZMNHAPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO7/c1-3-14-36-24-13-12-22(30)26-27(24)31(23(4-2)29(33)34)18-21(28(26)32)19-8-10-20(11-9-19)35-16-17-38-25-7-5-6-15-37-25/h8-13,18,23,25H,3-7,14-17H2,1-2H3,(H,33,34).

What are the key properties of 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid?

2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid has a molecular weight of 527.59 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid is sourced from PubChem (CID 67461628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).