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Home> Hot Product Listed Z   > ZINC20593928
364736-60-7 structure

ZINC20593928

Iupac Name:5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CAS No.:364736-60-7
Molecular Weight:246.262
Molecular Formula:C13H21N3 (isomer)
Names and Identifiers
Synonyms

3-[5-(trifluoromethyl)-1h-pyrazol-1-yl]benzoic acid AC1Q72TN AKOS006030929 EN300-61738 MOLPORT-005-272-091 NE19237

Inchi
InChI=1S/C14H14O4/c1-9-3-4-10(2)13(7-9)17-8-11-5-6-12(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChkey
PKGYFRFZXOJFDA-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=C(C=C1)C)OCC2=CC=C(O2)C(=O)O
Computational chemical data
  • Molecular Weight:246.262g/mol
  • Molecular Formula:C13H21N3
  • Compound Is Canonicalized:True
  • Exact Mass:246.089
  • Monoisotopic Mass:246.089
  • Complexity:292
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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