3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate

• ChemBase ID: 189668
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(CC)CC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)CC
• InChI: InChI=1S/C22H22O5/c1-4-15(5-2)22(24)27-17-9-10-18-19(12-17)25-13-20(21(18)23)26-16-8-6-7-14(3)11-16/h6-13,15H,4-5H2,1-3H3
• InChIKey: CHBVCMVARBZIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate
• IUPAC Traditional name: 3-(3-methylphenoxy)-4-oxochromen-7-yl 2-ethylbutanoate

Database IDs

• PubChem SID: 164245578
• PubChem CID: 1182988

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.479851
• LogD (pH = 7.4): 5.479851
• Log P: 5.479851
• Molar Refractivity: 102.0924 cm^3
• Polarizability: 39.431778 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds