2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid

C26H18F4O5 — CID 11691605

IUPAC2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc2cc(O)ccc2c(Oc2ccc(OCC(=O)O)c(C(F)(F)F)c2)c1-c1cccc(F)c1
InChIInChI=1S/C26H18F4O5/c1-14-9-16-11-18(31)5-7-20(16)25(24(14)15-3-2-4-17(27)10-15)35-19-6-8-22(34-13-23(32)33)21(12-19)26(28,29)30/h2-12,31H,13H2,1H3,(H,32,33)
InChIKeyPAQRJMRJEDZAOY-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.93
Rot. Bonds6

About 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid

2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11691605) has the molecular formula C26H18F4O5 and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11691605
Molecular FormulaC26H18F4O5
Molecular Weight486.42 g/mol
Exact Mass486.11
IUPAC Name2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc2cc(O)ccc2c(Oc2ccc(OCC(=O)O)c(C(F)(F)F)c2)c1-c1cccc(F)c1
InChIInChI=1S/C26H18F4O5/c1-14-9-16-11-18(31)5-7-20(16)25(24(14)15-3-2-4-17(27)10-15)35-19-6-8-22(34-13-23(32)33)21(12-19)26(28,29)30/h2-12,31H,13H2,1H3,(H,32,33)
InChIKeyPAQRJMRJEDZAOY-UHFFFAOYSA-N
XLogP6.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxy-2-(trifluoromethyl)phenyl]methanesulfonamide
CID 11663121
7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol
CID 143160863
(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
CID 11495320
2-[4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]ethenylphosphonic acid
CID 68537246
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzoic acid
CID 68534678
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
CID 87538558
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 10323814
2-[5-methoxy-2-(trifluoromethyl)phenoxy]acetic acid
CID 142685473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid (CID 11691605) is 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid is Cc1cc2cc(O)ccc2c(Oc2ccc(OCC(=O)O)c(C(F)(F)F)c2)c1-c1cccc(F)c1.
What is the InChIKey of 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is PAQRJMRJEDZAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O5/c1-14-9-16-11-18(31)5-7-20(16)25(24(14)15-3-2-4-17(27)10-15)35-19-6-8-22(34-13-23(32)33)21(12-19)26(28,29)30/h2-12,31H,13H2,1H3,(H,32,33).
What are the key properties of 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 486.42 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11691605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).