[3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

C37H42FN2O6+ — CID 58823216

About [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

[3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (PubChem CID 58823216) has the molecular formula C37H42FN2O6+ and a molecular weight of 629.75 g/mol. Its IUPAC name is [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
• PubChem CID: 58823216
• Molecular Formula: C37H42FN2O6+
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.30
• IUPAC Name: [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
• SMILES: CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2F)cc1
• InChI: InChI=1S/C37H42FN2O6/c1-4-5-6-7-8-9-25-43-31-14-12-29(13-15-31)37(42)46-35-19-18-33(27-34(35)38)45-36(41)28-10-16-32(17-11-28)44-26-24-40-22-20-30(21-23-40)39(2)3/h10-23,27H,4-9,24-26H2,1-3H3/q+1
• InChIKey: BGKJCWWKEGCTQR-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 78.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The IUPAC name of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (CID 58823216) is [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.

What is the SMILES notation for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The canonical SMILES for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2F)cc1.

What is the InChIKey of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The InChIKey is BGKJCWWKEGCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN2O6/c1-4-5-6-7-8-9-25-43-31-14-12-29(13-15-31)37(42)46-35-19-18-33(27-34(35)38)45-36(41)28-10-16-32(17-11-28)44-26-24-40-22-20-30(21-23-40)39(2)3/h10-23,27H,4-9,24-26H2,1-3H3/q+1.

What are the key properties of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

[3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate has a molecular weight of 629.75 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is sourced from PubChem (CID 58823216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).