tert-butyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

• ChemBase ID: 105488
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: CC(C)(C)OC(=O)c1cc2c(oc1=O)c1c3N(CCCc3c2)CCC1
• Canonical SMILES: O=c1oc2c(cc1C(=O)OC(C)(C)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3
• InChIKey: XSHJSSYQUYNTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
• Synonyms: COUMARIN 338

Database IDs

• CAS Number: 62669-75-4
• PubChem SID: 162092513
• PubChem CID: 112912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.876271
• LogD (pH = 7.4): 3.8806913
• Log P: 3.880748
• Molar Refractivity: 96.4474 cm^3
• Polarizability: 36.25478 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02190364

Laser Grade
Suitable for use as laser dye.