[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

C30H40Cl5O14P3 — CID 87221812

IUPAC[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)O/C(=C\Cl)c1ccc(Cl)cc1Cl.COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1.COP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C14H19O6P.C12H14Cl3O4P.C4H7Cl2O4P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-8-11(7,9-2)10-3-4(5)6/h5-10,12H,1-4H3;5-8H,3-4H2,1-2H3;3H,1-2H3/b11-10+;12-8-;
InChIKeyNDXULHBVSIGUEC-QUSMRZDPSA-N
MW894.82 g/mol
LogP12.02
Rot. Bonds18

About [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (PubChem CID 87221812) has the molecular formula C30H40Cl5O14P3 and a molecular weight of 894.82 g/mol. Its IUPAC name is [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Name[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
PubChem CID87221812
Molecular FormulaC30H40Cl5O14P3
Molecular Weight894.82 g/mol
Exact Mass892.01
IUPAC Name[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)O/C(=C\Cl)c1ccc(Cl)cc1Cl.COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1.COP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C14H19O6P.C12H14Cl3O4P.C4H7Cl2O4P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-8-11(7,9-2)10-3-4(5)6/h5-10,12H,1-4H3;5-8H,3-4H2,1-2H3;3H,1-2H3/b11-10+;12-8-;
InChIKeyNDXULHBVSIGUEC-QUSMRZDPSA-N
XLogP12.02
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-1-(2,4-dichlorophenyl)ethenyl] dimethyl phosphate
CID 16769
[(E)-1-(2,4-dichlorophenyl)prop-1-enyl] diethyl phosphate
CID 142518904
1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate
CID 171382298
[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate
CID 91824752
(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
CID 6434810
[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate
CID 6445634
[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
CID 6445633
ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 87217528
methyl 5-[(2,4-dichlorobenzoyl)amino]-3-phenylpentanoate
CID 54434965
1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate
CID 71397056
(NE)-N-[(2,4-dichlorophenyl)-diethoxyphosphorylmethylidene]hydroxylamine
CID 11110183

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The IUPAC name of [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (CID 87221812) is [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is CCOP(=O)(OCC)O/C(=C\Cl)c1ccc(Cl)cc1Cl.COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1.COP(=O)(OC)OC=C(Cl)Cl.
What is the InChIKey of [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The InChIKey is NDXULHBVSIGUEC-QUSMRZDPSA-N. The full InChI is InChI=1S/C14H19O6P.C12H14Cl3O4P.C4H7Cl2O4P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-8-11(7,9-2)10-3-4(5)6/h5-10,12H,1-4H3;5-8H,3-4H2,1-2H3;3H,1-2H3/b11-10+;12-8-;.
What are the key properties of [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate has a molecular weight of 894.82 g/mol, XLogP of 12.02, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;2,2-dichloroethenyl dimethyl phosphate;1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 87221812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).