4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid

C25H25FNO5P — CID 57085769

IUPAC4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cc(-c2c(C=CP(=O)(O)CC(=O)CC(=O)O)c(C(C)C)nc3ccccc23)ccc1F
InChIInChI=1S/C25H25FNO5P/c1-15(2)25-20(10-11-33(31,32)14-18(28)13-23(29)30)24(17-8-9-21(26)16(3)12-17)19-6-4-5-7-22(19)27-25/h4-12,15H,13-14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyRRITYJUGTBMZQG-UHFFFAOYSA-N
MW469.45 g/mol
LogP5.76
Rot. Bonds8

About 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid

4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid (PubChem CID 57085769) has the molecular formula C25H25FNO5P and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
PubChem CID57085769
Molecular FormulaC25H25FNO5P
Molecular Weight469.45 g/mol
Exact Mass469.15
IUPAC Name4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cc(-c2c(C=CP(=O)(O)CC(=O)CC(=O)O)c(C(C)C)nc3ccccc23)ccc1F
InChIInChI=1S/C25H25FNO5P/c1-15(2)25-20(10-11-33(31,32)14-18(28)13-23(29)30)24(17-8-9-21(26)16(3)12-17)19-6-4-5-7-22(19)27-25/h4-12,15H,13-14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyRRITYJUGTBMZQG-UHFFFAOYSA-N
XLogP5.76
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid
CID 67735723
4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
CID 91327254
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid
CID 156880083
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67917944
N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane
CID 143655745
3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 156880053

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid (CID 57085769) is 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid is Cc1cc(-c2c(C=CP(=O)(O)CC(=O)CC(=O)O)c(C(C)C)nc3ccccc23)ccc1F.
What is the InChIKey of 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The InChIKey is RRITYJUGTBMZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FNO5P/c1-15(2)25-20(10-11-33(31,32)14-18(28)13-23(29)30)24(17-8-9-21(26)16(3)12-17)19-6-4-5-7-22(19)27-25/h4-12,15H,13-14H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid?
4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid has a molecular weight of 469.45 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid is sourced from PubChem (CID 57085769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).