8-(4-chlorophenyl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 181505
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)Cl)ccc1c2OCCO1
• Canonical SMILES: Clc1ccc(cc1)c1c(C)oc2c(c1=O)ccc1c2OCCO1
• InChI: InChI=1S/C18H13ClO4/c1-10-15(11-2-4-12(19)5-3-11)16(20)13-6-7-14-18(17(13)23-10)22-9-8-21-14/h2-7H,8-9H2,1H3
• InChIKey: KKVPNFHWESZJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenyl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 8-(4-chlorophenyl)-9-methyl-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164237415
• PubChem CID: 927717

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6568182
• LogD (pH = 7.4): 3.6568182
• Log P: 3.6568182
• Molar Refractivity: 87.3215 cm^3
• Polarizability: 33.303528 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