3-methyl-1-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 187650
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC/C=C/c1ccccc1)C
• Canonical SMILES: Cc1cc(OC/C=C/c2ccccc2)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O3/c1-16-14-20(25-13-7-10-17-8-3-2-4-9-17)22-18-11-5-6-12-19(18)23(24)26-21(22)15-16/h2-4,7-10,14-15H,5-6,11-13H2,1H3/b10-7+
• InChIKey: XSDZWUCTMPIFSA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-methyl-1-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164243560
• PubChem CID: 1583792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.593855
• LogD (pH = 7.4): 5.593855
• Log P: 5.593855
• Molar Refractivity: 104.0231 cm^3
• Polarizability: 39.744617 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds