2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate

• ChemBase ID: 184752
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C(=O)(Oc1c(cc(cc1)CC=C)OC)c1ccccc1
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC(=O)c1ccccc1
• InChI: InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
• InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate
• IUPAC Traditional name: 2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate

Database IDs

• PubChem SID: 164240662
• PubChem CID: 62362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5755806
• LogD (pH = 7.4): 4.5755806
• Log P: 4.5755806
• Molar Refractivity: 78.6114 cm^3
• Polarizability: 30.28293 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds