ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid

C37H59N2O6P — CID 89304942

About ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid

ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid (PubChem CID 89304942) has the molecular formula C37H59N2O6P and a molecular weight of 658.86 g/mol. Its IUPAC name is ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
• PubChem CID: 89304942
• Molecular Formula: C37H59N2O6P
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.41
• IUPAC Name: ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)OCC)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
• InChI: InChI=1S/C37H59N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-36(40)39-33(25-26-46(41,42)45-7-2)27-32-21-23-34(24-22-32)44-29-35-31(4)37(43-5)30(3)28-38-35/h21-26,28,33H,6-20,27,29H2,1-5H3,(H,39,40)(H,41,42)/b26-25+/t33-/m0/s1
• InChIKey: BENMNGBNSQEMOV-QSJUQBOOSA-N
• XLogP: 9.53
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid?

The IUPAC name of ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid (CID 89304942) is ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid.

What is the SMILES notation for ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid?

The canonical SMILES for ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)OCC)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1.

What is the InChIKey of ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid?

The InChIKey is BENMNGBNSQEMOV-QSJUQBOOSA-N. The full InChI is InChI=1S/C37H59N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-36(40)39-33(25-26-46(41,42)45-7-2)27-32-21-23-34(24-22-32)44-29-35-31(4)37(43-5)30(3)28-38-35/h21-26,28,33H,6-20,27,29H2,1-5H3,(H,39,40)(H,41,42)/b26-25+/t33-/m0/s1.

What are the key properties of ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid?

ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid has a molecular weight of 658.86 g/mol, XLogP of 9.53, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid is sourced from PubChem (CID 89304942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).