ethyl 15-cyanotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate

• ChemBase ID: 138829
• Molecular Formular: C20H17NO2
• Molecular Mass: 303.35448
• Monoisotopic Mass: 303.12592879
• SMILES: CCOC(=O)C1(CC2c3ccccc3C1c1c2cccc1)C#N
• Canonical SMILES: CCOC(=O)C1(C#N)CC2c3c(C1c1c2cccc1)cccc3
• InChI: InChI=1S/C20H17NO2/c1-2-23-19(22)20(12-21)11-17-13-7-3-5-9-15(13)18(20)16-10-6-4-8-14(16)17/h3-10,17-18H,2,11H2,1H3
• InChIKey: HTMUDVNXDOBHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 15-cyanotetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate
• IUPAC Traditional name: ethyl 15-cyanotetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate
• Synonyms: Ethyl 11-cyano-9,10-dihydro-endo-9,10-ethanoanthracene-11-carboxylate; 11-氰基-9,10-二氢-内-9,10-桥亚乙基蒽-11-羧酸乙酯

Database IDs

• CAS Number: 19277-46-4
• PubChem SID: 162233080
• PubChem CID: 3488543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8250027
• LogD (pH = 7.4): 3.8250027
• Log P: 3.8250027
• Molar Refractivity: 87.7245 cm^3
• Polarizability: 33.79548 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C20H17NO2