3-[(2-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 188018
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1c(OC)cccc1)cc3)CCCC2
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H20O4/c1-23-19-9-5-2-6-14(19)13-24-15-10-11-17-16-7-3-4-8-18(16)21(22)25-20(17)12-15/h2,5-6,9-12H,3-4,7-8,13H2,1H3
• InChIKey: FLXDNCOIRPKUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164243928
• PubChem CID: 2293430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3128467
• LogD (pH = 7.4): 4.3128467
• Log P: 4.3128467
• Molar Refractivity: 95.1265 cm^3
• Polarizability: 36.956856 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds