3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid

C20H23FO4 — CID 22261428

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid
SMILESCC(C)(C)Oc1cccc(CC(C(=O)O)C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H23FO4/c1-20(2,3)25-16-6-4-5-13(11-16)12-17(19(23)24)18(22)14-7-9-15(21)10-8-14/h4-11,17-18,22H,12H2,1-3H3,(H,23,24)
InChIKeyHAYQFBRIQNTZPH-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.98
Rot. Bonds6

About 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid

3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid (PubChem CID 22261428) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid
PubChem CID22261428
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid
SMILESCC(C)(C)Oc1cccc(CC(C(=O)O)C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H23FO4/c1-20(2,3)25-16-6-4-5-13(11-16)12-17(19(23)24)18(22)14-7-9-15(21)10-8-14/h4-11,17-18,22H,12H2,1-3H3,(H,23,24)
InChIKeyHAYQFBRIQNTZPH-UHFFFAOYSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid (CID 22261428) is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid is CC(C)(C)Oc1cccc(CC(C(=O)O)C(O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid?
The InChIKey is HAYQFBRIQNTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-20(2,3)25-16-6-4-5-13(11-16)12-17(19(23)24)18(22)14-7-9-15(21)10-8-14/h4-11,17-18,22H,12H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid?
3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid has a molecular weight of 346.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoic acid is sourced from PubChem (CID 22261428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).