(2Z)-2-[(4-hydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 228193
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: C\1(=C/c2ccc(cc2)O)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc(cc1)O)/C2=O
• InChI: InChI=1S/C18H16O4/c1-21-16-9-12-8-13(7-11-3-5-14(19)6-4-11)18(20)15(12)10-17(16)22-2/h3-7,9-10,19H,8H2,1-2H3/b13-7-
• InChIKey: LGXVAGGDJBJDIA-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-hydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-[(4-hydroxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164284103
• PubChem CID: 71755309

CALCULATED PROPERTIES

• Acid pKa: 9.00791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2719607
• LogD (pH = 7.4): 3.2615757
• Log P: 3.2720947
• Molar Refractivity: 84.7794 cm^3
• Polarizability: 32.07655 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds