6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 188483
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c1(c(c2c(oc1=O)ccc(c2)Cl)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H13ClO4/c1-10-13-9-12(19)3-5-14(13)23-18(20)17(10)11-2-4-15-16(8-11)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3
• InChIKey: MWAKFPHFESUSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164244393
• PubChem CID: 904538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.868019
• LogD (pH = 7.4): 3.868019
• Log P: 3.868019
• Molar Refractivity: 86.0449 cm^3
• Polarizability: 33.38254 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds