2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid

C25H23F3O4 — CID 10114394

IUPAC2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H23F3O4/c1-16-11-19(13-20-6-10-23(17(2)12-20)32-15-24(29)30)5-9-22(16)31-14-18-3-7-21(8-4-18)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30)
InChIKeyKVDXDCQOOLSFES-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.96
Rot. Bonds8

About 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid

2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid (PubChem CID 10114394) has the molecular formula C25H23F3O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid
PubChem CID10114394
Molecular FormulaC25H23F3O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H23F3O4/c1-16-11-19(13-20-6-10-23(17(2)12-20)32-15-24(29)30)5-9-22(16)31-14-18-3-7-21(8-4-18)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30)
InChIKeyKVDXDCQOOLSFES-UHFFFAOYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid (CID 10114394) is 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid is Cc1cc(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid?
The InChIKey is KVDXDCQOOLSFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O4/c1-16-11-19(13-20-6-10-23(17(2)12-20)32-15-24(29)30)5-9-22(16)31-14-18-3-7-21(8-4-18)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid?
2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid has a molecular weight of 444.45 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10114394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).