4-[(4-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 201896
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H19NO4/c1-26-16-8-6-15(7-9-16)12-24-13-20-21(27-14-24)11-10-18-17-4-2-3-5-19(17)23(25)28-22(18)20/h2-11H,12-14H2,1H3
• InChIKey: UFLBNPYMTJCHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164257806
• PubChem CID: 1762475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.210964
• LogD (pH = 7.4): 4.214387
• Log P: 4.214431
• Molar Refractivity: 105.8613 cm^3
• Polarizability: 42.2236 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