7-methoxy-4-{[(3-methoxyphenyl)amino]methyl}-2H-chromen-2-one

• ChemBase ID: 207469
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NCc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C18H17NO4/c1-21-14-5-3-4-13(9-14)19-11-12-8-18(20)23-17-10-15(22-2)6-7-16(12)17/h3-10,19H,11H2,1-2H3
• InChIKey: LGLREHBGXQGIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-{[(3-methoxyphenyl)amino]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-{[(3-methoxyphenyl)amino]methyl}chromen-2-one

Database IDs

• PubChem SID: 164263379
• PubChem CID: 1779835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4448664
• LogD (pH = 7.4): 2.4511607
• Log P: 2.4512415
• Molar Refractivity: 88.5222 cm^3
• Polarizability: 33.308952 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds