2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid

C22H22BrF3O5 — CID 71616412

IUPAC2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1ccc(OC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C22H22BrF3O5/c1-21(2,20(27)28)31-18-9-6-13(10-17(18)23)15-11-16(15)19(29-3)12-4-7-14(8-5-12)30-22(24,25)26/h4-10,15-16,19H,11H2,1-3H3,(H,27,28)
InChIKeyFCJZZBQOWUDDDG-UHFFFAOYSA-N
MW503.31 g/mol
LogP6.08
Rot. Bonds8

About 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid

2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71616412) has the molecular formula C22H22BrF3O5 and a molecular weight of 503.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid
PubChem CID71616412
Molecular FormulaC22H22BrF3O5
Molecular Weight503.31 g/mol
Exact Mass502.06
IUPAC Name2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1ccc(OC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C22H22BrF3O5/c1-21(2,20(27)28)31-18-9-6-13(10-17(18)23)15-11-16(15)19(29-3)12-4-7-14(8-5-12)30-22(24,25)26/h4-10,15-16,19H,11H2,1-3H3,(H,27,28)
InChIKeyFCJZZBQOWUDDDG-UHFFFAOYSA-N
XLogP6.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid (CID 71616412) is 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid is COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1ccc(OC(C)(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is FCJZZBQOWUDDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3O5/c1-21(2,20(27)28)31-18-9-6-13(10-17(18)23)15-11-16(15)19(29-3)12-4-7-14(8-5-12)30-22(24,25)26/h4-10,15-16,19H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid?
2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 503.31 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).