propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

• ChemBase ID: 205273
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H25NO5/c1-3-11-29-24(27)16-7-9-18(10-8-16)26-13-17-12-21-19-5-4-6-20(19)25(28)31-23(21)15(2)22(17)30-14-26/h7-10,12H,3-6,11,13-14H2,1-2H3
• InChIKey: HGMGELMUUIESKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate
• IUPAC Traditional name: propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

Database IDs

• PubChem SID: 164261183
• PubChem CID: 1772531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4687977
• LogD (pH = 7.4): 5.4687977
• Log P: 5.4687977
• Molar Refractivity: 117.6705 cm^3
• Polarizability: 44.72448 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds