methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate

C11H18ClF2O5P — CID 101065086

IUPACmethyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate
SMILESCCOP(=O)(OCC)C(C)/C(=C\C(=O)OC)C(F)(F)Cl
InChIInChI=1S/C11H18ClF2O5P/c1-5-18-20(16,19-6-2)8(3)9(11(12,13)14)7-10(15)17-4/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQRKKIZASQTVEIZ-VQHVLOKHSA-N
MW334.68 g/mol
LogP3.57
Rot. Bonds8

About methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate

methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate (PubChem CID 101065086) has the molecular formula C11H18ClF2O5P and a molecular weight of 334.68 g/mol. Its IUPAC name is methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate
PubChem CID101065086
Molecular FormulaC11H18ClF2O5P
Molecular Weight334.68 g/mol
Exact Mass334.05
IUPAC Namemethyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate
SMILESCCOP(=O)(OCC)C(C)/C(=C\C(=O)OC)C(F)(F)Cl
InChIInChI=1S/C11H18ClF2O5P/c1-5-18-20(16,19-6-2)8(3)9(11(12,13)14)7-10(15)17-4/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQRKKIZASQTVEIZ-VQHVLOKHSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 15896984
methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
CID 101065084
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate
CID 11187061
methyl (Z)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
CID 11211105
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate
CID 15896983
methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
CID 101065085
methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate
CID 101065087

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate?
The IUPAC name of methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate (CID 101065086) is methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate.
What is the SMILES notation for methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate?
The canonical SMILES for methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate is CCOP(=O)(OCC)C(C)/C(=C\C(=O)OC)C(F)(F)Cl.
What is the InChIKey of methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate?
The InChIKey is QRKKIZASQTVEIZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18ClF2O5P/c1-5-18-20(16,19-6-2)8(3)9(11(12,13)14)7-10(15)17-4/h7-8H,5-6H2,1-4H3/b9-7+.
What are the key properties of methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate?
methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate has a molecular weight of 334.68 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate is sourced from PubChem (CID 101065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).