4-(2,3,4-trimethoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase ID: 221437
• Molecular Formular: C22H18O7
• Molecular Mass: 394.37412
• Monoisotopic Mass: 394.10525292
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H18O7/c1-26-15-9-8-13(20(27-2)21(15)28-3)14-10-16(23)29-22-17(14)18(24)11-6-4-5-7-12(11)19(22)25/h4-9,14H,10H2,1-3H3
• InChIKey: CKQRSOQZJNBHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4-trimethoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC Traditional name: 4-(2,3,4-trimethoxyphenyl)-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

Database IDs

• PubChem SID: 164277347
• PubChem CID: 42648810

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0220876
• LogD (pH = 7.4): 2.0220876
• Log P: 2.0220876
• Molar Refractivity: 103.9161 cm^3
• Polarizability: 39.58759 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds