4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

C22H17F3N2O4 — CID 46191620

IUPAC4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)21(30)17-5-2-1-4-15(17)20-16(13-10-26-12-27-11-13)8-14(9-18(20)21)31-7-3-6-19(28)29/h1-2,4-5,8-12,30H,3,6-7H2,(H,28,29)
InChIKeyQHOUXBOAHUBGDQ-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.17
Rot. Bonds6

About 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (PubChem CID 46191620) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
PubChem CID46191620
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)21(30)17-5-2-1-4-15(17)20-16(13-10-26-12-27-11-13)8-14(9-18(20)21)31-7-3-6-19(28)29/h1-2,4-5,8-12,30H,3,6-7H2,(H,28,29)
InChIKeyQHOUXBOAHUBGDQ-UHFFFAOYSA-N
XLogP4.17
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The IUPAC name of 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (CID 46191620) is 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is O=C(O)CCCOc1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The InChIKey is QHOUXBOAHUBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)21(30)17-5-2-1-4-15(17)20-16(13-10-26-12-27-11-13)8-14(9-18(20)21)31-7-3-6-19(28)29/h1-2,4-5,8-12,30H,3,6-7H2,(H,28,29).
What are the key properties of 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid has a molecular weight of 430.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is sourced from PubChem (CID 46191620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).