2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid

C26H27F3O5 — CID 11598103

IUPAC2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCC2(CC#Cc3ccc(OC(F)(F)F)cc3)CCC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27F3O5/c1-18-16-21(11-12-22(18)34-24(2,3)23(30)31)32-17-25(14-5-15-25)13-4-6-19-7-9-20(10-8-19)33-26(27,28)29/h7-12,16H,5,13-15,17H2,1-3H3,(H,30,31)
InChIKeyYYOGQFWHGCETDJ-UHFFFAOYSA-N
MW476.49 g/mol
LogP6.13
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid (PubChem CID 11598103) has the molecular formula C26H27F3O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
PubChem CID11598103
Molecular FormulaC26H27F3O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCC2(CC#Cc3ccc(OC(F)(F)F)cc3)CCC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27F3O5/c1-18-16-21(11-12-22(18)34-24(2,3)23(30)31)32-17-25(14-5-15-25)13-4-6-19-7-9-20(10-8-19)33-26(27,28)29/h7-12,16H,5,13-15,17H2,1-3H3,(H,30,31)
InChIKeyYYOGQFWHGCETDJ-UHFFFAOYSA-N
XLogP6.13
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 ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid (CID 11598103) is 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid is Cc1cc(OCC2(CC#Cc3ccc(OC(F)(F)F)cc3)CCC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid?
The InChIKey is YYOGQFWHGCETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O5/c1-18-16-21(11-12-22(18)34-24(2,3)23(30)31)32-17-25(14-5-15-25)13-4-6-19-7-9-20(10-8-19)33-26(27,28)29/h7-12,16H,5,13-15,17H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11598103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).