2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid

C33H25F3O4 — CID 59007673

IUPAC2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc4ccccc4c3)c2)ccc1OCC(=O)O
InChIInChI=1S/C33H25F3O4/c1-21-14-30(12-13-31(21)40-20-32(37)38)39-19-22-15-27(24-8-10-29(11-9-24)33(34,35)36)18-28(16-22)26-7-6-23-4-2-3-5-25(23)17-26/h2-18H,19-20H2,1H3,(H,37,38)
InChIKeyOFILMTWBQONHHY-UHFFFAOYSA-N
MW542.55 g/mol
LogP8.54
Rot. Bonds8

About 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid (PubChem CID 59007673) has the molecular formula C33H25F3O4 and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
PubChem CID59007673
Molecular FormulaC33H25F3O4
Molecular Weight542.55 g/mol
Exact Mass542.17
IUPAC Name2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc4ccccc4c3)c2)ccc1OCC(=O)O
InChIInChI=1S/C33H25F3O4/c1-21-14-30(12-13-31(21)40-20-32(37)38)39-19-22-15-27(24-8-10-29(11-9-24)33(34,35)36)18-28(16-22)26-7-6-23-4-2-3-5-25(23)17-26/h2-18H,19-20H2,1H3,(H,37,38)
InChIKeyOFILMTWBQONHHY-UHFFFAOYSA-N
XLogP8.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 58.54
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-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid (CID 59007673) is 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc4ccccc4c3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is OFILMTWBQONHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3O4/c1-21-14-30(12-13-31(21)40-20-32(37)38)39-19-22-15-27(24-8-10-29(11-9-24)33(34,35)36)18-28(16-22)26-7-6-23-4-2-3-5-25(23)17-26/h2-18H,19-20H2,1H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[3-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 542.55 g/mol, XLogP of 8.54, 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-naphthalen-2-yl-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 59007673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).