2-chloro-3-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 188975
• Molecular Formular: C23H23ClO6
• Molecular Mass: 430.87812
• Monoisotopic Mass: 430.11831614
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)Cl)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc(c1OC)OC
• InChI: InChI=1S/C23H23ClO6/c1-26-20-8-13(9-21(27-2)22(20)28-3)12-29-19-11-18-16(10-17(19)24)14-6-4-5-7-15(14)23(25)30-18/h8-11H,4-7,12H2,1-3H3
• InChIKey: SAFFARZPUIOXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-chloro-3-[(3,4,5-trimethoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164244885
• PubChem CID: 1325589

CALCULATED PROPERTIES

• Polarizability: 43.91886 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6015487
• LogD (pH = 7.4): 4.6015487
• Log P: 4.6015487
• Molar Refractivity: 112.8577 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds