4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid

C21H22FO5P — CID 91327254

IUPAC4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cccc(-c2cc(C)c(F)c(C)c2C=CP(=O)(O)CC(=O)CC(=O)O)c1
InChIInChI=1S/C21H22FO5P/c1-13-5-4-6-16(9-13)19-10-14(2)21(22)15(3)18(19)7-8-28(26,27)12-17(23)11-20(24)25/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJTKFKGLSTBAGEV-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.70
Rot. Bonds7

About 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid

4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid (PubChem CID 91327254) has the molecular formula C21H22FO5P and a molecular weight of 404.37 g/mol. Its IUPAC name is 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
PubChem CID91327254
Molecular FormulaC21H22FO5P
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cccc(-c2cc(C)c(F)c(C)c2C=CP(=O)(O)CC(=O)CC(=O)O)c1
InChIInChI=1S/C21H22FO5P/c1-13-5-4-6-16(9-13)19-10-14(2)21(22)15(3)18(19)7-8-28(26,27)12-17(23)11-20(24)25/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJTKFKGLSTBAGEV-UHFFFAOYSA-N
XLogP4.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 18637903
1-[2-fluoro-6-(3-methylphenyl)phenyl]ethanone
CID 175686721
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
4-fluoro-3-(3-methylphenyl)benzoic acid
CID 52984086
[3,6-dimethyl-2-(3-methylphenyl)phenyl]phosphonic acid
CID 68829897
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
1-[4-methyl-2-(methylamino)-5-(3-methylphenyl)-3-pyridinyl]ethanone
CID 169124145
2,5-dimethyl-4-(3-methylphenyl)phenol
CID 101298799
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone
CID 58068002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid (CID 91327254) is 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid is Cc1cccc(-c2cc(C)c(F)c(C)c2C=CP(=O)(O)CC(=O)CC(=O)O)c1.
What is the InChIKey of 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The InChIKey is JTKFKGLSTBAGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FO5P/c1-13-5-4-6-16(9-13)19-10-14(2)21(22)15(3)18(19)7-8-28(26,27)12-17(23)11-20(24)25/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid has a molecular weight of 404.37 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid is sourced from PubChem (CID 91327254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).