2-chloro-3-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 186453
• Molecular Formular: C18H19ClO3
• Molecular Mass: 318.79466
• Monoisotopic Mass: 318.10227215
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)Cl)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C
• InChI: InChI=1S/C18H19ClO3/c1-11(2)7-8-21-17-10-16-14(9-15(17)19)12-5-3-4-6-13(12)18(20)22-16/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: UXKQESFXXWWMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-chloro-3-[(3-methylbut-2-en-1-yl)oxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164242363
• PubChem CID: 705658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7113357
• LogD (pH = 7.4): 4.7113357
• Log P: 4.7113357
• Molar Refractivity: 87.9737 cm^3
• Polarizability: 33.860424 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds