7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde

• ChemBase ID: 5156
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: O=c1oc2c(c(C=O)c1)ccc(c2)OCc1cccc(Cl)c1
• Canonical SMILES: O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
• InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde
• IUPAC Traditional name: 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
• Synonyms: 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

Database IDs

• PubChem SID: 160968586; 99443983
• PubChem CID: 16750123

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2866771
• LogD (pH = 7.4): 3.2866771
• Log P: 3.2866771
• Molar Refractivity: 82.503 cm^3
• Polarizability: 31.59992 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.96
• Solubility (Water): 3.46e-03 g/l

DETAILS

DrugBank - DB07512

Drug information: experimental