methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate

C10H16ClF2O5P — CID 101065085

IUPACmethyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
SMILESCCOP(=O)(C/C(=C/C(=O)OC)C(F)(F)Cl)OCC
InChIInChI=1S/C10H16ClF2O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyHRAXCFRMHZXTBR-VURMDHGXSA-N
MW320.66 g/mol
LogP3.18
Rot. Bonds8

About methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate

methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate (PubChem CID 101065085) has the molecular formula C10H16ClF2O5P and a molecular weight of 320.66 g/mol. Its IUPAC name is methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
PubChem CID101065085
Molecular FormulaC10H16ClF2O5P
Molecular Weight320.66 g/mol
Exact Mass320.04
IUPAC Namemethyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate
SMILESCCOP(=O)(C/C(=C/C(=O)OC)C(F)(F)Cl)OCC
InChIInChI=1S/C10H16ClF2O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyHRAXCFRMHZXTBR-VURMDHGXSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.18
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 (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The IUPAC name of methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate (CID 101065085) is methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The canonical SMILES for methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate is CCOP(=O)(C/C(=C/C(=O)OC)C(F)(F)Cl)OCC.
What is the InChIKey of methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
The InChIKey is HRAXCFRMHZXTBR-VURMDHGXSA-N. The full InChI is InChI=1S/C10H16ClF2O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6-.
What are the key properties of methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate?
methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate has a molecular weight of 320.66 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-chloro-3-(diethoxyphosphorylmethyl)-4,4-difluorobut-2-enoate is sourced from PubChem (CID 101065085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).