methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate

C14H24ClF2O5P — CID 101065084

IUPACmethyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
SMILESCCCCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)Cl)OCCCC
InChIInChI=1S/C14H24ClF2O5P/c1-4-6-8-21-23(19,22-9-7-5-2)11-12(14(15,16)17)10-13(18)20-3/h10H,4-9,11H2,1-3H3/b12-10+
InChIKeyLRSRXOSKEXBGSL-ZRDIBKRKSA-N
MW376.76 g/mol
LogP4.74
Rot. Bonds12

About methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate

methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate (PubChem CID 101065084) has the molecular formula C14H24ClF2O5P and a molecular weight of 376.76 g/mol. Its IUPAC name is methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
PubChem CID101065084
Molecular FormulaC14H24ClF2O5P
Molecular Weight376.76 g/mol
Exact Mass376.10
IUPAC Namemethyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
SMILESCCCCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)Cl)OCCCC
InChIInChI=1S/C14H24ClF2O5P/c1-4-6-8-21-23(19,22-9-7-5-2)11-12(14(15,16)17)10-13(18)20-3/h10H,4-9,11H2,1-3H3/b12-10+
InChIKeyLRSRXOSKEXBGSL-ZRDIBKRKSA-N
XLogP4.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The IUPAC name of methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate (CID 101065084) is methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate.
What is the SMILES notation for methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The canonical SMILES for methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate is CCCCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)Cl)OCCCC.
What is the InChIKey of methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The InChIKey is LRSRXOSKEXBGSL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H24ClF2O5P/c1-4-6-8-21-23(19,22-9-7-5-2)11-12(14(15,16)17)10-13(18)20-3/h10H,4-9,11H2,1-3H3/b12-10+.
What are the key properties of methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate has a molecular weight of 376.76 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-chloro-3-(dibutoxyphosphorylmethyl)-4,4-difluorobut-2-enoate is sourced from PubChem (CID 101065084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).