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

C29H32Cl4NO7P — CID 154625801

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

[2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate (PubChem CID 154625801) has the molecular formula C29H32Cl4NO7P and a molecular weight of 679.36 g/mol. Its IUPAC name is [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate
• PubChem CID: 154625801
• Molecular Formula: C29H32Cl4NO7P
• Molecular Weight: 679.36 g/mol
• Exact Mass: 677.07
• IUPAC Name: [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate
• SMILES: COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OCOP(=O)(O)OC(=CCl)c2cc(Cl)c(Cl)cc2Cl)c1
• InChI: InChI=1S/C29H32Cl4NO7P/c1-34(2)17-23(18-38-28-10-5-4-8-21(28)12-11-20-7-6-9-22(13-20)37-3)39-19-40-42(35,36)41-29(16-30)24-14-26(32)27(33)15-25(24)31/h4-10,13-16,23H,11-12,17-19H2,1-3H3,(H,35,36)/t23-/m1/s1
• InChIKey: MXWMSHQCNMRBPC-HSZRJFAPSA-N
• XLogP: 8.09
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.36
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate (CID 154625801) is [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate.

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

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

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

The InChIKey is MXWMSHQCNMRBPC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32Cl4NO7P/c1-34(2)17-23(18-38-28-10-5-4-8-21(28)12-11-20-7-6-9-22(13-20)37-3)39-19-40-42(35,36)41-29(16-30)24-14-26(32)27(33)15-25(24)31/h4-10,13-16,23H,11-12,17-19H2,1-3H3,(H,35,36)/t23-/m1/s1.

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

[2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate has a molecular weight of 679.36 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] [(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethyl hydrogen phosphate is sourced from PubChem (CID 154625801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).