4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol

• ChemBase ID: 183188
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c12C(OCCc1cccc2)C/N=C/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=N/CC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+
• InChIKey: OOUZVIROZSTRII-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol
• IUPAC Traditional name: 4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol

Database IDs

• PubChem SID: 164239098
• PubChem CID: 5719479

CALCULATED PROPERTIES

• Acid pKa: 9.228921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.70405
• LogD (pH = 7.4): 3.3682077
• Log P: 3.3956735
• Molar Refractivity: 80.2126 cm^3
• Polarizability: 30.335913 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds