(8E)-8-(3,3-dichloroprop-2-en-1-ylidene)-5,6,7,8-tetrahydro-2H-chromen-2-one

• ChemBase ID: 181771
• Molecular Formular: C12H10Cl2O2
• Molecular Mass: 257.1126
• Monoisotopic Mass: 256.00578492
• SMILES: c12oc(=O)ccc1CCC/C/2=C\C=C(Cl)Cl
• Canonical SMILES: ClC(=C/C=C/1\CCCc2c1oc(=O)cc2)Cl
• InChI: InChI=1S/C12H10Cl2O2/c13-10(14)6-4-8-2-1-3-9-5-7-11(15)16-12(8)9/h4-7H,1-3H2/b8-4+
• InChIKey: TXIZUPRKXYUHNR-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(3,3-dichloroprop-2-en-1-ylidene)-5,6,7,8-tetrahydro-2H-chromen-2-one
• IUPAC Traditional name: (8E)-8-(3,3-dichloroprop-2-en-1-ylidene)-6,7-dihydro-5H-chromen-2-one

Database IDs

• PubChem SID: 164237681
• PubChem CID: 2192557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0716465
• LogD (pH = 7.4): 3.0716465
• Log P: 3.0716465
• Molar Refractivity: 78.4097 cm^3
• Polarizability: 24.896442 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds