[(6E)-pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylidene]amino acetate

• ChemBase ID: 167525
• Molecular Formular: C22H17NO2
• Molecular Mass: 327.37588
• Monoisotopic Mass: 327.12592879
• SMILES: c12c(CCC/C/1=N\OC(=O)C)c1c3c(c2)ccc2c3c(cc1)ccc2
• Canonical SMILES: CC(=O)O/N=C/1\CCCc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C22H17NO2/c1-13(24)25-23-20-7-3-6-17-18-11-10-15-5-2-4-14-8-9-16(12-19(17)20)22(18)21(14)15/h2,4-5,8-12H,3,6-7H2,1H3/b23-20+
• InChIKey: ZLZQKHOGIVFHOA-BSYVCWPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6E)-pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylidene]amino acetate
• IUPAC Traditional name: (6E)-pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylideneamino acetate
• Synonyms: 9,10-Dihydro-benzo[a]pyren-7(8H)-one O-Acetyloxime; 9,10-Dihydro-1-benzo[a]pyrene-7(8H)-one O-Acetyl Oxime

Database IDs

• CAS Number: 72297-04-2
• PubChem SID: 162261658
• PubChem CID: 12552999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7438536
• LogD (pH = 7.4): 4.744175
• Log P: 4.7441792
• Molar Refractivity: 97.9645 cm^3
• Polarizability: 41.32815 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 193-195°C