4-[(2-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 204507
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c12c3c(OCN(C3)Cc3c(OC)cccc3)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1ccccc1CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO4/c1-26-20-9-5-2-6-15(20)12-24-13-19-21(27-14-24)11-10-17-16-7-3-4-8-18(16)23(25)28-22(17)19/h2,5-6,9-11H,3-4,7-8,12-14H2,1H3
• InChIKey: XNAZVAMDYAIJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-[(2-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164260417
• PubChem CID: 1768918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.168866
• LogD (pH = 7.4): 4.1925097
• Log P: 4.1928196
• Molar Refractivity: 106.5097 cm^3
• Polarizability: 41.435337 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds