(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one

C23H36FO5P — CID 10321126

IUPAC(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H36FO5P/c1-10-28-30(27,29-11-2)23(9,24)19(25)13-12-16-14-17(21(3,4)5)15-18(20(16)26)22(6,7)8/h12-15,26H,10-11H2,1-9H3/b13-12+
InChIKeyWFSKAYCTJPEINJ-OUKQBFOZSA-N
MW442.51 g/mol
LogP6.52
Rot. Bonds8

About (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one

(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one (PubChem CID 10321126) has the molecular formula C23H36FO5P and a molecular weight of 442.51 g/mol. Its IUPAC name is (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
PubChem CID10321126
Molecular FormulaC23H36FO5P
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H36FO5P/c1-10-28-30(27,29-11-2)23(9,24)19(25)13-12-16-14-17(21(3,4)5)15-18(20(16)26)22(6,7)8/h12-15,26H,10-11H2,1-9H3/b13-12+
InChIKeyWFSKAYCTJPEINJ-OUKQBFOZSA-N
XLogP6.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10048323
(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
CID 91607907
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87871950
1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
CID 91088876
ethyl N-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]carbamate
CID 136749406
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87872041
[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium
CID 87872797
2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193
bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
CID 159158604
(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10069674

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one?
The IUPAC name of (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one (CID 10321126) is (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one?
The canonical SMILES for (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one is CCOP(=O)(OCC)C(C)(F)C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one?
The InChIKey is WFSKAYCTJPEINJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H36FO5P/c1-10-28-30(27,29-11-2)23(9,24)19(25)13-12-16-14-17(21(3,4)5)15-18(20(16)26)22(6,7)8/h12-15,26H,10-11H2,1-9H3/b13-12+.
What are the key properties of (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one?
(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one has a molecular weight of 442.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one is sourced from PubChem (CID 10321126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).