(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one

C20H29F2O4P — CID 10069674

IUPAC(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
SMILESCOP(=O)(OC)C(F)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H29F2O4P/c1-18(2,3)15-11-14(12-16(13-15)19(4,5)6)9-10-17(23)20(21,22)27(24,25-7)26-8/h9-13H,1-8H3/b10-9+
InChIKeyUFIWITMSIJEWNG-MDZDMXLPSA-N
MW402.42 g/mol
LogP5.94
Rot. Bonds6

About (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one

(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one (PubChem CID 10069674) has the molecular formula C20H29F2O4P and a molecular weight of 402.42 g/mol. Its IUPAC name is (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
PubChem CID10069674
Molecular FormulaC20H29F2O4P
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
SMILESCOP(=O)(OC)C(F)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H29F2O4P/c1-18(2,3)15-11-14(12-16(13-15)19(4,5)6)9-10-17(23)20(21,22)27(24,25-7)26-8/h9-13H,1-8H3/b10-9+
InChIKeyUFIWITMSIJEWNG-MDZDMXLPSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one (CID 10069674) is (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one is COP(=O)(OC)C(F)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The InChIKey is UFIWITMSIJEWNG-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H29F2O4P/c1-18(2,3)15-11-14(12-16(13-15)19(4,5)6)9-10-17(23)20(21,22)27(24,25-7)26-8/h9-13H,1-8H3/b10-9+.
What are the key properties of (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one has a molecular weight of 402.42 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 10069674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).