8-methoxy-12-methyl-11-[4-(propan-2-yl)benzoyl]-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 227257
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H25NO4/c1-14(2)15-5-7-16(8-6-15)21(25)19-12-18-17(9-10-24(19)3)11-20-23(22(18)26-4)28-13-27-20/h5-8,11-12,14H,9-10,13H2,1-4H3
• InChIKey: XUWKDBNNUCKYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-12-methyl-11-[4-(propan-2-yl)benzoyl]-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 11-(4-isopropylbenzoyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164283167
• PubChem CID: 71754388

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2938623
• LogD (pH = 7.4): 4.30049
• Log P: 4.300575
• Molar Refractivity: 110.3017 cm^3
• Polarizability: 41.608635 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds