3-(3-methoxyphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 205279
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C23H23NO4/c1-14-21-15(12-24(13-27-21)16-6-5-7-17(11-16)26-2)10-20-18-8-3-4-9-19(18)23(25)28-22(14)20/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
• InChIKey: MFFMZCPHWPWKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164261189
• PubChem CID: 1772547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.872888
• LogD (pH = 7.4): 4.872888
• Log P: 4.872888
• Molar Refractivity: 107.4368 cm^3
• Polarizability: 40.97596 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds