2-chloro-N-(3-chloro-9,10-dioxo-9,10-dihydroanthracen-2-yl)propanamide

• ChemBase ID: 233627
• Molecular Formular: C17H11Cl2NO3
• Molecular Mass: 348.18014
• Monoisotopic Mass: 347.01159858
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)cc(c(c2)NC(=O)C(Cl)C)Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl
• InChI: InChI=1S/C17H11Cl2NO3/c1-8(18)17(23)20-14-7-12-11(6-13(14)19)15(21)9-4-2-3-5-10(9)16(12)22/h2-8H,1H3,(H,20,23)
• InChIKey: BXVQWLADDAMMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-9,10-dioxo-9,10-dihydroanthracen-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-9,10-dioxoanthracen-2-yl)propanamide
• Synonyms: 2-chloro-N-(3-chloro-9,10-dioxo-9,10-dihydroanthracen-2-yl)propanamide

Database IDs

• MDL Number: MFCD05263117
• PubChem SID: 164289537
• PubChem CID: 5019413

CALCULATED PROPERTIES

• Acid pKa: 11.720271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8665688
• LogD (pH = 7.4): 3.8665495
• Log P: 3.8665693
• Molar Refractivity: 90.0659 cm^3
• Polarizability: 33.786255 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%