5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid

C24H27F3O5 — CID 122187558

IUPAC5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C24H27F3O5/c1-23(2,3)32-22(30)20-14-18(24(25,26)27)11-10-17(20)15-31-19-12-8-16(9-13-19)6-4-5-7-21(28)29/h8-14H,4-7,15H2,1-3H3,(H,28,29)
InChIKeyXYKQZXFLXTYSNL-UHFFFAOYSA-N
MW452.47 g/mol
LogP6.04
Rot. Bonds9

About 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid

5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid (PubChem CID 122187558) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid
PubChem CID122187558
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C24H27F3O5/c1-23(2,3)32-22(30)20-14-18(24(25,26)27)11-10-17(20)15-31-19-12-8-16(9-13-19)6-4-5-7-21(28)29/h8-14H,4-7,15H2,1-3H3,(H,28,29)
InChIKeyXYKQZXFLXTYSNL-UHFFFAOYSA-N
XLogP6.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid (CID 122187558) is 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid is CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid?
The InChIKey is XYKQZXFLXTYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-23(2,3)32-22(30)20-14-18(24(25,26)27)11-10-17(20)15-31-19-12-8-16(9-13-19)6-4-5-7-21(28)29/h8-14H,4-7,15H2,1-3H3,(H,28,29).
What are the key properties of 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid?
5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid has a molecular weight of 452.47 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 122187558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).