7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

C20H20FNO4 — CID 67808580

IUPAC7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCc1cc(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C)n1
InChIInChI=1S/C20H20FNO4/c1-12-9-19(14-3-5-15(21)6-4-14)18(13(2)22-12)8-7-16(23)10-17(24)11-20(25)26/h3-9,16,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyRJMZSKLGGXJZSJ-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.31
Rot. Bonds7

About 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67808580) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67808580
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCc1cc(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C)n1
InChIInChI=1S/C20H20FNO4/c1-12-9-19(14-3-5-15(21)6-4-14)18(13(2)22-12)8-7-16(23)10-17(24)11-20(25)26/h3-9,16,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyRJMZSKLGGXJZSJ-UHFFFAOYSA-N
XLogP3.31
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404247
7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920775
7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 57205646
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67921030
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334
(E)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19900535
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920856
methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395611
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67901119

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67808580) is 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is Cc1cc(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C)n1.
What is the InChIKey of 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is RJMZSKLGGXJZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-12-9-19(14-3-5-15(21)6-4-14)18(13(2)22-12)8-7-16(23)10-17(24)11-20(25)26/h3-9,16,23H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 357.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67808580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).