[2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate

C43H36FNO7 — CID 134189535

About [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate

[2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate (PubChem CID 134189535) has the molecular formula C43H36FNO7 and a molecular weight of 697.76 g/mol. Its IUPAC name is [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
• PubChem CID: 134189535
• Molecular Formula: C43H36FNO7
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.25
• IUPAC Name: [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
• SMILES: [H]/N=C/c1cc(C#Cc2ccccc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1
• InChI: InChI=1S/C43H36FNO7/c44-37-25-34(43(47)51-38-16-9-29(21-35(38)26-45)8-7-28-5-2-1-3-6-28)14-18-39(37)52-42(46)33-12-11-32-24-36(15-13-31(32)23-33)49-20-4-19-48-27-30-10-17-40-41(22-30)50-40/h1-3,5-6,9,11-16,18,21,23-26,30,40-41,45H,4,10,17,19-20,22,27H2/b45-26+
• InChIKey: VDSQDOWITBJPGU-JJHRWBALSA-N
• XLogP: 8.17
• TPSA: 107.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The IUPAC name of [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate (CID 134189535) is [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The canonical SMILES for [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate is [H]/N=C/c1cc(C#Cc2ccccc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1.

What is the InChIKey of [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The InChIKey is VDSQDOWITBJPGU-JJHRWBALSA-N. The full InChI is InChI=1S/C43H36FNO7/c44-37-25-34(43(47)51-38-16-9-29(21-35(38)26-45)8-7-28-5-2-1-3-6-28)14-18-39(37)52-42(46)33-12-11-32-24-36(15-13-31(32)23-33)49-20-4-19-48-27-30-10-17-40-41(22-30)50-40/h1-3,5-6,9,11-16,18,21,23-26,30,40-41,45H,4,10,17,19-20,22,27H2/b45-26+.

What are the key properties of [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

[2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate has a molecular weight of 697.76 g/mol, XLogP of 8.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 134189535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).