6,7-dimethoxy-4-{[4-(propan-2-yl)phenyl]methylidene}-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 203915
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: C1(=Cc2ccc(cc2)C(C)C)c2c(cc(c(c2)OC)OC)COC1=O
• Canonical SMILES: COc1cc2c(cc1OC)COC(=O)C2=Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H22O4/c1-13(2)15-7-5-14(6-8-15)9-18-17-11-20(24-4)19(23-3)10-16(17)12-25-21(18)22/h5-11,13H,12H2,1-4H3
• InChIKey: ZNIBPUJCPPWAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-{[4-(propan-2-yl)phenyl]methylidene}-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 4-[(4-isopropylphenyl)methylidene]-6,7-dimethoxy-1H-2-benzopyran-3-one

Database IDs

• PubChem SID: 164259825
• PubChem CID: 4637819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8642955
• LogD (pH = 7.4): 4.8642955
• Log P: 4.8642955
• Molar Refractivity: 97.9529 cm^3
• Polarizability: 37.694027 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds