(4Z)-4-[(3-chlorophenyl)methylidene]-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 205694
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: C\1(=C\c2cc(Cl)ccc2)/c2c(cc(c(c2)OC)OC)COC1=O
• Canonical SMILES: COc1cc2c(cc1OC)COC(=O)/C/2=C\c1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClO4/c1-21-16-8-12-10-23-18(20)15(14(12)9-17(16)22-2)7-11-4-3-5-13(19)6-11/h3-9H,10H2,1-2H3/b15-7-
• InChIKey: SNWYXVASBPCIMJ-CHHVJCJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(3-chlorophenyl)methylidene]-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: (4Z)-4-[(3-chlorophenyl)methylidene]-6,7-dimethoxy-1H-2-benzopyran-3-one

Database IDs

• PubChem SID: 164261604
• PubChem CID: 1774578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.223331
• LogD (pH = 7.4): 4.223331
• Log P: 4.223331
• Molar Refractivity: 88.5669 cm^3
• Polarizability: 34.122917 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds