2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid

C15H8FN3O4 — CID 177195196

IUPAC2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(F)cnc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H8FN3O4/c16-10-3-9(5-17)14(18-6-10)22-7-13-19-11-2-1-8(15(20)21)4-12(11)23-13/h1-4,6H,7H2,(H,20,21)
InChIKeyAJOIFKBLXCVNRF-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.51
Rot. Bonds4

About 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid

2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195196) has the molecular formula C15H8FN3O4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195196
Molecular FormulaC15H8FN3O4
Molecular Weight313.24 g/mol
Exact Mass313.05
IUPAC Name2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(F)cnc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H8FN3O4/c16-10-3-9(5-17)14(18-6-10)22-7-13-19-11-2-1-8(15(20)21)4-12(11)23-13/h1-4,6H,7H2,(H,20,21)
InChIKeyAJOIFKBLXCVNRF-UHFFFAOYSA-N
XLogP2.51
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195153
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[(6-fluoro-1,3-benzoxazol-2-yl)methoxy]acetic acid
CID 63675428

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195196) is 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid is N#Cc1cc(F)cnc1OCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is AJOIFKBLXCVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8FN3O4/c16-10-3-9(5-17)14(18-6-10)22-7-13-19-11-2-1-8(15(20)21)4-12(11)23-13/h1-4,6H,7H2,(H,20,21).
What are the key properties of 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).