2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate

C21H14F3O4- — CID 172637981

IUPAC2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
SMILESO=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1[O-]
InChIInChI=1S/C21H15F3O4/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11,25H,12H2,(H,26,27)/p-1
InChIKeyGBUJCCFRKREBDP-UHFFFAOYSA-M
MW387.33 g/mol
LogP4.72
Rot. Bonds5

About 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate

2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate (PubChem CID 172637981) has the molecular formula C21H14F3O4- and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
PubChem CID172637981
Molecular FormulaC21H14F3O4-
Molecular Weight387.33 g/mol
Exact Mass387.08
IUPAC Name2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
SMILESO=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1[O-]
InChIInChI=1S/C21H15F3O4/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11,25H,12H2,(H,26,27)/p-1
InChIKeyGBUJCCFRKREBDP-UHFFFAOYSA-M
XLogP4.72
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 145174974
2-[[3-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221120
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
CID 510734
2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
CID 117187952
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate?
The IUPAC name of 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate (CID 172637981) is 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate.
What is the SMILES notation for 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate?
The canonical SMILES for 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate is O=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1[O-].
What is the InChIKey of 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate?
The InChIKey is GBUJCCFRKREBDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15F3O4/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11,25H,12H2,(H,26,27)/p-1.
What are the key properties of 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate?
2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate has a molecular weight of 387.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate is sourced from PubChem (CID 172637981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).