6-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-chromen-4-one

• ChemBase ID: 192799
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)Cl)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc(o2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H13ClO4/c19-12-3-5-15-13(9-12)14(20)10-17(23-15)11-2-4-16-18(8-11)22-7-1-6-21-16/h2-5,8-10H,1,6-7H2
• InChIKey: HPFNJERBSINLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)chromen-4-one

Database IDs

• PubChem SID: 164248709
• PubChem CID: 906304

CALCULATED PROPERTIES

• Acid pKa: 15.510513
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.144522
• LogD (pH = 7.4): 3.144522
• Log P: 3.144522
• Molar Refractivity: 87.5988 cm^3
• Polarizability: 33.29661 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