2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

C18H11F3N2O4 — CID 177195214

IUPAC2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(OCc2nc3ccc(C(=O)O)cc3o2)c1C#N
InChIInChI=1S/C18H11F3N2O4/c1-9-4-11(18(19,20)21)6-14(12(9)7-22)26-8-16-23-13-3-2-10(17(24)25)5-15(13)27-16/h2-6H,8H2,1H3,(H,24,25)
InChIKeyJCTOAIJZIYDHPK-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.30
Rot. Bonds4

About 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195214) has the molecular formula C18H11F3N2O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195214
Molecular FormulaC18H11F3N2O4
Molecular Weight376.29 g/mol
Exact Mass376.07
IUPAC Name2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(OCc2nc3ccc(C(=O)O)cc3o2)c1C#N
InChIInChI=1S/C18H11F3N2O4/c1-9-4-11(18(19,20)21)6-14(12(9)7-22)26-8-16-23-13-3-2-10(17(24)25)5-15(13)27-16/h2-6H,8H2,1H3,(H,24,25)
InChIKeyJCTOAIJZIYDHPK-UHFFFAOYSA-N
XLogP4.30
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195153
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195214) is 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is Cc1cc(C(F)(F)F)cc(OCc2nc3ccc(C(=O)O)cc3o2)c1C#N.
What is the InChIKey of 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is JCTOAIJZIYDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4/c1-9-4-11(18(19,20)21)6-14(12(9)7-22)26-8-16-23-13-3-2-10(17(24)25)5-15(13)27-16/h2-6H,8H2,1H3,(H,24,25).
What are the key properties of 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 376.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).