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

• ChemBase ID: 195142
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCC)c2)c1cc(OC)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)occ1c1cccc(c1)OC
• InChI: InChI=1S/C21H18O4/c1-3-5-13-9-21(22)25-20-11-19-17(10-16(13)20)18(12-24-19)14-6-4-7-15(8-14)23-2/h4,6-12H,3,5H2,1-2H3
• InChIKey: ZBAMRVXEULULTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251052
• PubChem CID: 907084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.620569
• LogD (pH = 7.4): 4.620569
• Log P: 4.620569
• Molar Refractivity: 95.4731 cm^3
• Polarizability: 39.112476 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds