(1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)-1H-isochromene

• ChemBase ID: 191381
• Molecular Formular: C30H26O4
• Molecular Mass: 450.52504
• Monoisotopic Mass: 450.18310931
• SMILES: C\1(=C/c2c3c(ccc2)cccc3)/OC(=Cc2c1cc(c(c2)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1=Cc2c(/C(=C/c3cccc4c3cccc4)/O1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H26O4/c1-4-33-24-14-12-21(13-15-24)27-17-23-18-29(31-2)30(32-3)19-26(23)28(34-27)16-22-10-7-9-20-8-5-6-11-25(20)22/h5-19H,4H2,1-3H3/b28-16-
• InChIKey: FCGTUZHDHYJTRC-NTFVMDSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)-1H-isochromene
• IUPAC Traditional name: (1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)isochromene

Database IDs

• PubChem SID: 164247291
• PubChem CID: 1769756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.12021
• LogD (pH = 7.4): 6.12021
• Log P: 6.12021
• Molar Refractivity: 137.8305 cm^3
• Polarizability: 53.619984 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds