bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate

C37H34Cl8NO7P — CID 156904845

About bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate

bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate (PubChem CID 156904845) has the molecular formula C37H34Cl8NO7P and a molecular weight of 919.28 g/mol. Its IUPAC name is bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate.

Molecular Properties

• Compound Name: bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate
• PubChem CID: 156904845
• Molecular Formula: C37H34Cl8NO7P
• Molecular Weight: 919.28 g/mol
• Exact Mass: 914.96
• IUPAC Name: bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate
• SMILES: COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OCOP(=O)(O/C(=C/Cl)c2cc(Cl)c(Cl)cc2Cl)O/C(=C/Cl)c2cc(Cl)c(Cl)cc2Cl)c1
• InChI: InChI=1S/C37H34Cl8NO7P/c1-46(2)20-26(21-49-35-10-5-4-8-24(35)12-11-23-7-6-9-25(13-23)48-3)50-22-51-54(47,52-36(18-38)27-14-31(42)33(44)16-29(27)40)53-37(19-39)28-15-32(43)34(45)17-30(28)41/h4-10,13-19,26H,11-12,20-22H2,1-3H3/b36-18+,37-19+/t26-/m1/s1
• InChIKey: TWRIVUFLWUQAPZ-DWQZKEHLSA-N
• XLogP: 13.32
• TPSA: 75.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.28
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate?

The IUPAC name of bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate (CID 156904845) is bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate.

What is the SMILES notation for bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate?

The canonical SMILES for bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate is COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OCOP(=O)(O/C(=C/Cl)c2cc(Cl)c(Cl)cc2Cl)O/C(=C/Cl)c2cc(Cl)c(Cl)cc2Cl)c1.

What is the InChIKey of bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate?

The InChIKey is TWRIVUFLWUQAPZ-DWQZKEHLSA-N. The full InChI is InChI=1S/C37H34Cl8NO7P/c1-46(2)20-26(21-49-35-10-5-4-8-24(35)12-11-23-7-6-9-25(13-23)48-3)50-22-51-54(47,52-36(18-38)27-14-31(42)33(44)16-29(27)40)53-37(19-39)28-15-32(43)34(45)17-30(28)41/h4-10,13-19,26H,11-12,20-22H2,1-3H3/b36-18+,37-19+/t26-/m1/s1.

What are the key properties of bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate?

bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate has a molecular weight of 919.28 g/mol, XLogP of 13.32, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl phosphate is sourced from PubChem (CID 156904845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).