5-butyl-3-(3-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 198043
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1c1cccc(c1)OC
• InChI: InChI=1S/C22H20O4/c1-3-4-6-15-10-22(23)26-21-12-20-18(11-17(15)21)19(13-25-20)14-7-5-8-16(9-14)24-2/h5,7-13H,3-4,6H2,1-2H3
• InChIKey: FEFAXXWJLMYBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-3-(3-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-3-(3-methoxyphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164253953
• PubChem CID: 1752285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.065138
• LogD (pH = 7.4): 5.065138
• Log P: 5.065138
• Molar Refractivity: 100.0741 cm^3
• Polarizability: 40.958885 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds