(E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine

C26H25Cl3FNO4 — CID 118108932

About (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine

(E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine (PubChem CID 118108932) has the molecular formula C26H25Cl3FNO4 and a molecular weight of 540.85 g/mol. Its IUPAC name is (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine.

Molecular Properties

• Compound Name: (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine
• PubChem CID: 118108932
• Molecular Formula: C26H25Cl3FNO4
• Molecular Weight: 540.85 g/mol
• Exact Mass: 539.08
• IUPAC Name: (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine
• SMILES: CO/N=C/[C@@H](F)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Oc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C26H25Cl3FNO4/c1-32-31-14-23(30)26(34-16-19-10-6-3-7-11-19)25(17-33-15-18-8-4-2-5-9-18)35-24-13-21(28)20(27)12-22(24)29/h2-14,23,25-26H,15-17H2,1H3/b31-14+/t23-,25-,26+/m1/s1
• InChIKey: VYCYMQNZXXSOHW-WFGWAYBBSA-N
• XLogP: 7.17
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.85
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine?

The IUPAC name of (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine (CID 118108932) is (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine.

What is the SMILES notation for (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine?

The canonical SMILES for (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine is CO/N=C/[C@@H](F)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Oc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine?

The InChIKey is VYCYMQNZXXSOHW-WFGWAYBBSA-N. The full InChI is InChI=1S/C26H25Cl3FNO4/c1-32-31-14-23(30)26(34-16-19-10-6-3-7-11-19)25(17-33-15-18-8-4-2-5-9-18)35-24-13-21(28)20(27)12-22(24)29/h2-14,23,25-26H,15-17H2,1H3/b31-14+/t23-,25-,26+/m1/s1.

What are the key properties of (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine?

(E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine has a molecular weight of 540.85 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine is sourced from PubChem (CID 118108932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).