4-[(4E)-4-(phenylimino)-4H-chromen-2-yl]phenol

• ChemBase ID: 182281
• Molecular Formular: C21H15NO2
• Molecular Mass: 313.3493
• Monoisotopic Mass: 313.11027873
• SMILES: c\1(=N/c2ccccc2)/cc(oc2c1cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1c/c(=N\c2ccccc2)/c2c(o1)cccc2
• InChI: InChI=1S/C21H15NO2/c23-17-12-10-15(11-13-17)21-14-19(22-16-6-2-1-3-7-16)18-8-4-5-9-20(18)24-21/h1-14,23H/b22-19+
• InChIKey: MDYMCOOAGSOWNT-ZBJSNUHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4E)-4-(phenylimino)-4H-chromen-2-yl]phenol
• IUPAC Traditional name: 4-[(4E)-4-(phenylimino)chromen-2-yl]phenol

Database IDs

• PubChem SID: 164238191
• PubChem CID: 5402609

CALCULATED PROPERTIES

• Acid pKa: 9.157508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8254466
• LogD (pH = 7.4): 4.8180995
• Log P: 4.825578
• Molar Refractivity: 97.6977 cm^3
• Polarizability: 36.14072 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds