4-(7-ethenyl-5-hydroxy-2,3-dihydro-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one

• ChemBase ID: 129107
• Molecular Formular: C15H10FNO3
• Molecular Mass: 271.2432032
• Monoisotopic Mass: 271.06447141
• SMILES: O=C1C=C/C(=c/2\oc3c(cc(O)cc3[nH]2)C=C)/C=C1F
• Canonical SMILES: C=Cc1cc(O)cc2c1o/c(=C/1\C=CC(=O)C(=C1)F)/[nH]2
• InChI: InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,17-18H,1H2
• InChIKey: FCXYSEXZEGPLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethenyl-5-hydroxy-2,3-dihydro-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-(7-ethenyl-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one
• Synonyms: Prinaberel

Database IDs

• CAS Number: 524684-52-4
• PubChem SID: 162223406
• PubChem CID: 5388909; 5326893
• Chemspider ID: 4484184
• Wikipedia Title: Prinaberel

CALCULATED PROPERTIES

• Acid pKa: 9.335386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7364755
• LogD (pH = 7.4): 2.7315562
• Log P: 2.7365386
• Molar Refractivity: 86.0788 cm^3
• Polarizability: 26.765776 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true