3-(4-chlorophenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 189493
• Molecular Formular: C20H18ClNO4
• Molecular Mass: 371.81422
• Monoisotopic Mass: 371.09243574
• SMILES: c1(c(=O)c2c(c(CN3CCOCC3)c(cc2)O)oc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C20H18ClNO4/c21-14-3-1-13(2-4-14)17-12-26-20-15(19(17)24)5-6-18(23)16(20)11-22-7-9-25-10-8-22/h1-6,12,23H,7-11H2
• InChIKey: VNGKNXZGGMTAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164245403
• PubChem CID: 5310928

CALCULATED PROPERTIES

• Acid pKa: 5.1603236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6665514
• LogD (pH = 7.4): 1.7952031
• Log P: 2.6438377
• Molar Refractivity: 100.1431 cm^3
• Polarizability: 38.44409 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds