2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 183178
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: c1(C2Oc3c(C(=O)C2)ccc(c3)C)c2c(cc(c1)Cl)COCO2
• Canonical SMILES: Clc1cc(C2CC(=O)c3c(O2)cc(cc3)C)c2c(c1)COCO2
• InChI: InChI=1S/C18H15ClO4/c1-10-2-3-13-15(20)7-17(23-16(13)4-10)14-6-12(19)5-11-8-21-9-22-18(11)14/h2-6,17H,7-9H2,1H3
• InChIKey: YDYPQVKDHUKGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164239088
• PubChem CID: 3821450

CALCULATED PROPERTIES

• Acid pKa: 13.9248705
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8699515
• LogD (pH = 7.4): 3.8699515
• Log P: 3.8699515
• Molar Refractivity: 86.0639 cm^3
• Polarizability: 33.41036 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds