tetrachloromethane 2-methyl-4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate hydrate

• ChemBase ID: 184882
• Molecular Formular: C22H22Cl4O6
• Molecular Mass: 524.21848
• Monoisotopic Mass: 522.01704914
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)Oc1ccc(cc1)CCC.C(Cl)(Cl)(Cl)Cl.O
• Canonical SMILES: ClC(Cl)(Cl)Cl.CCCc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)C.O
• InChI: InChI=1S/C21H20O5.CCl4.H2O/c1-4-5-15-6-8-16(9-7-15)26-21-13(2)24-19-12-17(25-14(3)22)10-11-18(19)20(21)23;2-1(3,4)5;/h6-12H,4-5H2,1-3H3;;1H2
• InChIKey: QZJZSFUIULQXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloromethane 2-methyl-4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate hydrate
• IUPAC Traditional name: carbona 2-methyl-4-oxo-3-(4-propylphenoxy)chromen-7-yl acetate hydrate

Database IDs

• PubChem SID: 164240792
• PubChem CID: 52993404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.438401
• LogD (pH = 7.4): 4.438401
• Log P: 4.438401
• Molar Refractivity: 98.7101 cm^3
• Polarizability: 37.590286 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O, CCl4
• Classification: Rare Derivatives of Natural Compounds