(3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

• ChemBase ID: 186045
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: c\1(=C\c2ccc(N(C)C)cc2)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1ccc2c3c1cccc3o/c(=C\c1ccc(cc1)N(C)C)/c2=O
• InChI: InChI=1S/C22H19NO3/c1-23(2)15-9-7-14(8-10-15)13-20-22(24)17-11-12-18(25-3)16-5-4-6-19(26-20)21(16)17/h4-13H,1-3H3/b20-13-
• InChIKey: DOWMTGRXOQQXMH-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-8-methoxy-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one
• IUPAC Traditional name: (3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-8-methoxy-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one

Database IDs

• PubChem SID: 164241955
• PubChem CID: 767808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.379199
• LogD (pH = 7.4): 4.4135017
• Log P: 4.413957
• Molar Refractivity: 104.3883 cm^3
• Polarizability: 40.158768 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds