4-[2-(4-methoxyphenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 199837
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C23H23NO4/c1-26-16-7-5-15(6-8-16)11-12-24-13-20-21(27-14-24)10-9-18-17-3-2-4-19(17)23(25)28-22(18)20/h5-10H,2-4,11-14H2,1H3
• InChIKey: OZPOSOKOESCAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-[2-(4-methoxyphenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164255747
• PubChem CID: 1756387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7850149
• LogD (pH = 7.4): 4.0326343
• Log P: 4.036912
• Molar Refractivity: 106.6637 cm^3
• Polarizability: 41.360294 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