4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid

C26H23F3O6 — CID 11504075

IUPAC4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C26H23F3O6/c1-25(2,3)35-24(33)21-18(10-13-20(22(21)30)26(27,28)29)14-34-19-11-8-16(9-12-19)15-4-6-17(7-5-15)23(31)32/h4-13,30H,14H2,1-3H3,(H,31,32)
InChIKeyXWSTYSSNGINLLB-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.31
Rot. Bonds6

About 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid

4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid (PubChem CID 11504075) has the molecular formula C26H23F3O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid
PubChem CID11504075
Molecular FormulaC26H23F3O6
Molecular Weight488.46 g/mol
Exact Mass488.14
IUPAC Name4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C26H23F3O6/c1-25(2,3)35-24(33)21-18(10-13-20(22(21)30)26(27,28)29)14-34-19-11-8-16(9-12-19)15-4-6-17(7-5-15)23(31)32/h4-13,30H,14H2,1-3H3,(H,31,32)
InChIKeyXWSTYSSNGINLLB-UHFFFAOYSA-N
XLogP6.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid (CID 11504075) is 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(C(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid?
The InChIKey is XWSTYSSNGINLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O6/c1-25(2,3)35-24(33)21-18(10-13-20(22(21)30)26(27,28)29)14-34-19-11-8-16(9-12-19)15-4-6-17(7-5-15)23(31)32/h4-13,30H,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid?
4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid has a molecular weight of 488.46 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 11504075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).