2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid

C26H27F3O5 — CID 69457871

IUPAC2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OC(CC#Cc2ccc(OC(F)(F)F)cc2)C2CCC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27F3O5/c1-17-16-21(14-15-22(17)34-25(2,3)24(30)31)32-23(19-7-5-8-19)9-4-6-18-10-12-20(13-11-18)33-26(27,28)29/h10-16,19,23H,5,7-9H2,1-3H3,(H,30,31)
InChIKeyVTDHPQFTNDTYGH-UHFFFAOYSA-N
MW476.49 g/mol
LogP6.12
Rot. Bonds8

About 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 69457871) has the molecular formula C26H27F3O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID69457871
Molecular FormulaC26H27F3O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OC(CC#Cc2ccc(OC(F)(F)F)cc2)C2CCC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27F3O5/c1-17-16-21(14-15-22(17)34-25(2,3)24(30)31)32-23(19-7-5-8-19)9-4-6-18-10-12-20(13-11-18)33-26(27,28)29/h10-16,19,23H,5,7-9H2,1-3H3,(H,30,31)
InChIKeyVTDHPQFTNDTYGH-UHFFFAOYSA-N
XLogP6.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
CID 11598103
ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69458460
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 11684105
2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
CID 162578422
2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
CID 25074189
2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid
CID 16722489
2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616294
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
CID 171063269
CID 171063269
2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
CID 16722425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 69457871) is 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(OC(CC#Cc2ccc(OC(F)(F)F)cc2)C2CCC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VTDHPQFTNDTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O5/c1-17-16-21(14-15-22(17)34-25(2,3)24(30)31)32-23(19-7-5-8-19)9-4-6-18-10-12-20(13-11-18)33-26(27,28)29/h10-16,19,23H,5,7-9H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 476.49 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69457871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).