tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate

C18H25F2O5P — CID 74007963

IUPACtert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25F2O5P/c1-6-23-26(22,24-7-2)18(19,20)15-11-8-14(9-12-15)10-13-16(21)25-17(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyKOMDGVPBEJDVCH-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.36
Rot. Bonds8

About tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate (PubChem CID 74007963) has the molecular formula C18H25F2O5P and a molecular weight of 390.36 g/mol. Its IUPAC name is tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate
PubChem CID74007963
Molecular FormulaC18H25F2O5P
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Nametert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25F2O5P/c1-6-23-26(22,24-7-2)18(19,20)15-11-8-14(9-12-15)10-13-16(21)25-17(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyKOMDGVPBEJDVCH-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate (CID 74007963) is tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate is CCOP(=O)(OCC)C(F)(F)c1ccc(C=CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate?
The InChIKey is KOMDGVPBEJDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2O5P/c1-6-23-26(22,24-7-2)18(19,20)15-11-8-14(9-12-15)10-13-16(21)25-17(3,4)5/h8-13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate has a molecular weight of 390.36 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 74007963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).