butyl 4-(12-methyl-10-oxo-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

• ChemBase ID: 204072
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C27H29NO5/c1-3-4-13-31-26(29)18-9-11-20(12-10-18)28-15-19-14-23-21-7-5-6-8-22(21)27(30)33-25(23)17(2)24(19)32-16-28/h9-12,14H,3-8,13,15-16H2,1-2H3
• InChIKey: WBZZOWIBLHLGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259982
• PubChem CID: 1767692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3579354
• LogD (pH = 7.4): 6.3579354
• Log P: 6.3579354
• Molar Refractivity: 126.8725 cm^3
• Polarizability: 48.40361 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds