4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 85534
• Molecular Formular: C15H8Cl2N2O3
• Molecular Mass: 335.14162
• Monoisotopic Mass: 333.99119749
• SMILES: O1C(=O)/C(=N/Nc2cc(cc(c2)Cl)Cl)/c2c(cccc2)C1=O
• Canonical SMILES: Clc1cc(N/N=C\2/C(=O)OC(=O)c3c2cccc3)cc(c1)Cl
• InChI: InChI=1S/C15H8Cl2N2O3/c16-8-5-9(17)7-10(6-8)18-19-13-11-3-1-2-4-12(11)14(20)22-15(13)21/h1-7,18H
• InChIKey: JCPMZTNOHLMTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: 4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]-2-benzopyran-1,3-dione
• Synonyms: 4-[2-(3,5-dichlorophenyl)hydrazono]-3,4-dihydro-1H-benzo[c]pyran-1,3-dione

Database IDs

• MDL Number: MFCD00112761
• PubChem SID: 162072650
• PubChem CID: 5712226

CALCULATED PROPERTIES

• Acid pKa: 11.702034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.838529
• LogD (pH = 7.4): 4.838508
• Log P: 4.8385296
• Molar Refractivity: 83.6538 cm^3
• Polarizability: 31.212086 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true