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

C22H33F2O4P — CID 10048323

IUPAC(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C22H33F2O4P/c1-9-27-29(26,28-10-2)22(23,24)19(25)12-11-16-13-17(20(3,4)5)15-18(14-16)21(6,7)8/h11-15H,9-10H2,1-8H3/b12-11+
InChIKeyGYYZDKPIXMHGDH-VAWYXSNFSA-N
MW430.47 g/mol
LogP6.72
Rot. Bonds8

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

(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one (PubChem CID 10048323) has the molecular formula C22H33F2O4P and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
PubChem CID10048323
Molecular FormulaC22H33F2O4P
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C22H33F2O4P/c1-9-27-29(26,28-10-2)22(23,24)19(25)12-11-16-13-17(20(3,4)5)15-18(14-16)21(6,7)8/h11-15H,9-10H2,1-8H3/b12-11+
InChIKeyGYYZDKPIXMHGDH-VAWYXSNFSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.72
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-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one (CID 10048323) is (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one is CCOP(=O)(OCC)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-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
The InChIKey is GYYZDKPIXMHGDH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H33F2O4P/c1-9-27-29(26,28-10-2)22(23,24)19(25)12-11-16-13-17(20(3,4)5)15-18(14-16)21(6,7)8/h11-15H,9-10H2,1-8H3/b12-11+.
What are the key properties of (E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one?
(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one has a molecular weight of 430.47 g/mol, XLogP of 6.72, 8 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-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 10048323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).