methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate

C12H20ClF2O5P — CID 101065087

IUPACmethyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate
SMILESCOC(=O)/C=C(\CP(=O)(OC(C)C)OC(C)C)C(F)(F)Cl
InChIInChI=1S/C12H20ClF2O5P/c1-8(2)19-21(17,20-9(3)4)7-10(12(13,14)15)6-11(16)18-5/h6,8-9H,7H2,1-5H3/b10-6+
InChIKeyCDXGXTODPPZAQK-UXBLZVDNSA-N
MW348.71 g/mol
LogP3.96
Rot. Bonds8

About methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate

methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate (PubChem CID 101065087) has the molecular formula C12H20ClF2O5P and a molecular weight of 348.71 g/mol. Its IUPAC name is methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate
PubChem CID101065087
Molecular FormulaC12H20ClF2O5P
Molecular Weight348.71 g/mol
Exact Mass348.07
IUPAC Namemethyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate
SMILESCOC(=O)/C=C(\CP(=O)(OC(C)C)OC(C)C)C(F)(F)Cl
InChIInChI=1S/C12H20ClF2O5P/c1-8(2)19-21(17,20-9(3)4)7-10(12(13,14)15)6-11(16)18-5/h6,8-9H,7H2,1-5H3/b10-6+
InChIKeyCDXGXTODPPZAQK-UXBLZVDNSA-N
XLogP3.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate?
The IUPAC name of methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate (CID 101065087) is methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate.
What is the SMILES notation for methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate?
The canonical SMILES for methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate is COC(=O)/C=C(\CP(=O)(OC(C)C)OC(C)C)C(F)(F)Cl.
What is the InChIKey of methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate?
The InChIKey is CDXGXTODPPZAQK-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20ClF2O5P/c1-8(2)19-21(17,20-9(3)4)7-10(12(13,14)15)6-11(16)18-5/h6,8-9H,7H2,1-5H3/b10-6+.
What are the key properties of methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate?
methyl (E)-4-chloro-3-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate has a molecular weight of 348.71 g/mol, XLogP of 3.96, 8 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-[di(propan-2-yloxy)phosphorylmethyl]-4,4-difluorobut-2-enoate is sourced from PubChem (CID 101065087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).