(2E)-2-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 297287
• Molecular Formular: C23H23NO
• Molecular Mass: 329.43482
• Monoisotopic Mass: 329.17796436
• SMILES: CC1(c2ccccc2N(/C/1=C/C=C/1\CCc2ccccc2C1=O)C)C
• Canonical SMILES: O=C1/C(=C/C=C\2/N(C)c3c(C2(C)C)cccc3)/CCc2c1cccc2
• InChI: InChI=1S/C23H23NO/c1-23(2)19-10-6-7-11-20(19)24(3)21(23)15-14-17-13-12-16-8-4-5-9-18(16)22(17)25/h4-11,14-15H,12-13H2,1-3H3/b17-14+,21-15+
• InChIKey: DTPLBBMEWNNVFO-LBNBPBRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2E)-2-{2-[(2E)-1,3,3-trimethylindol-2-ylidene]ethylidene}-3,4-dihydronaphthalen-1-one
• Synonyms: 2-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1(2H)-one, predominantly E/E; 2-[2-(1,3,3-Trimethyl-2-indolinylidene)ethylidene]-1-tetralone, predominantly trans/trans

Database IDs

• CAS Number: 53704-25-9
• MDL Number: MFCD06409585
• PubChem SID: 180682818
• PubChem CID: 44669321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2370863
• LogD (pH = 7.4): 5.2371955
• Log P: 5.237197
• Molar Refractivity: 106.476 cm^3
• Polarizability: 39.405983 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210-214°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%