[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate

C15H22Cl3O7P — CID 101431459

IUPAC[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCl)OP(=O)(CCl)OC(CCl)COC(=O)C(=C)C
InChIInChI=1S/C15H22Cl3O7P/c1-10(2)14(19)22-7-12(5-16)24-26(21,9-18)25-13(6-17)8-23-15(20)11(3)4/h12-13H,1,3,5-9H2,2,4H3
InChIKeyOEFZALFXLMADHN-UHFFFAOYSA-N
MW451.67 g/mol
LogP3.86
Rot. Bonds13

About [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate

[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate (PubChem CID 101431459) has the molecular formula C15H22Cl3O7P and a molecular weight of 451.67 g/mol. Its IUPAC name is [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
PubChem CID101431459
Molecular FormulaC15H22Cl3O7P
Molecular Weight451.67 g/mol
Exact Mass450.02
IUPAC Name[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCl)OP(=O)(CCl)OC(CCl)COC(=O)C(=C)C
InChIInChI=1S/C15H22Cl3O7P/c1-10(2)14(19)22-7-12(5-16)24-26(21,9-18)25-13(6-17)8-23-15(20)11(3)4/h12-13H,1,3,5-9H2,2,4H3
InChIKeyOEFZALFXLMADHN-UHFFFAOYSA-N
XLogP3.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 160861397
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
2-[bis[1-(2-methylprop-2-enoyloxy)hexan-2-yloxy]phosphoryloxy]hexyl 2-methylprop-2-enoate
CID 90186256
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2-(2-methylprop-2-enoxy)butyl 2-methylprop-2-enoate
CID 153321870
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 147748302
(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;(6-methyl-5-oxohept-6-en-2-yl) dihydrogen phosphate;(5-methyl-4-oxohex-5-enyl) dihydrogen phosphate;2-phosphonooxyethyl 2-methylprop-2-enoate;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 161373597
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate (CID 101431459) is [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCl)OP(=O)(CCl)OC(CCl)COC(=O)C(=C)C.
What is the InChIKey of [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate?
The InChIKey is OEFZALFXLMADHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl3O7P/c1-10(2)14(19)22-7-12(5-16)24-26(21,9-18)25-13(6-17)8-23-15(20)11(3)4/h12-13H,1,3,5-9H2,2,4H3.
What are the key properties of [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate?
[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate has a molecular weight of 451.67 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101431459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).