4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

C23H18F3NO4 — CID 59492570

IUPAC4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(-c2cccnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)22(30)18-7-2-1-6-16(18)21-17(14-5-3-9-27-13-14)11-15(12-19(21)22)31-10-4-8-20(28)29/h1-3,5-7,9,11-13,30H,4,8,10H2,(H,28,29)
InChIKeyXTOQQNFUWVNSHE-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.77
Rot. Bonds6

About 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (PubChem CID 59492570) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
PubChem CID59492570
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(-c2cccnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)22(30)18-7-2-1-6-16(18)21-17(14-5-3-9-27-13-14)11-15(12-19(21)22)31-10-4-8-20(28)29/h1-3,5-7,9,11-13,30H,4,8,10H2,(H,28,29)
InChIKeyXTOQQNFUWVNSHE-UHFFFAOYSA-N
XLogP4.77
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
5-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-2,3-dihydro-1H-inden-1-ol
CID 25033651
5-(4-methoxyphenyl)-1-(pyridin-4-yl)-2,3-dihydro-1H-inden-1-ol
CID 25033729
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155528372
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155565379
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
4-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 46190786

Frequently Asked Questions

What is the IUPAC name of 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The IUPAC name of 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (CID 59492570) is 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is O=C(O)CCCOc1cc(-c2cccnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The InChIKey is XTOQQNFUWVNSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c24-23(25,26)22(30)18-7-2-1-6-16(18)21-17(14-5-3-9-27-13-14)11-15(12-19(21)22)31-10-4-8-20(28)29/h1-3,5-7,9,11-13,30H,4,8,10H2,(H,28,29).
What are the key properties of 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid has a molecular weight of 429.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is sourced from PubChem (CID 59492570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).