ethyl 7-(carbamoylmethoxy)-3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 197486
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)N)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)N)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H21NO8/c1-4-29-22(26)21-19(12-5-8-15(27-2)17(9-12)28-3)20(25)14-7-6-13(10-16(14)31-21)30-11-18(23)24/h5-10H,4,11H2,1-3H3,(H2,23,24)
• InChIKey: CTJBWZADKOUDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(carbamoylmethoxy)-3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-(carbamoylmethoxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164253396
• PubChem CID: 1307470

CALCULATED PROPERTIES

• Acid pKa: 14.551626
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8992571
• LogD (pH = 7.4): 1.8992571
• Log P: 1.8992571
• Molar Refractivity: 109.8596 cm^3
• Polarizability: 42.24832 Å^3
• Polar Surface Area: 123.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds