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

• ChemBase ID: 207753
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C26H29NO4/c1-3-4-13-29-20-11-9-19(10-12-20)27-15-18-14-23-21-7-5-6-8-22(21)26(28)31-25(23)17(2)24(18)30-16-27/h9-12,14H,3-8,13,15-16H2,1-2H3
• InChIKey: RTHGPGONHRECNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263663
• PubChem CID: 1780791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.196787
• LogD (pH = 7.4): 6.196787
• Log P: 6.196787
• Molar Refractivity: 121.3104 cm^3
• Polarizability: 46.499134 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds