1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

• ChemBase ID: 205610
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)ccc(C(=O)OC)c1)cc(c(c2)C)O
• Canonical SMILES: COC(=O)c1ccc(cc1NCc1cc(=O)oc2c1cc(O)c(c2)C)C(=O)OC
• InChI: InChI=1S/C21H19NO7/c1-11-6-18-15(9-17(11)23)13(8-19(24)29-18)10-22-16-7-12(20(25)27-2)4-5-14(16)21(26)28-3/h4-9,22-23H,10H2,1-3H3
• InChIKey: PVNAWWPNAUMCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

Database IDs

• PubChem SID: 164261520
• PubChem CID: 1774337

CALCULATED PROPERTIES

• Acid pKa: 9.710954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6333618
• LogD (pH = 7.4): 3.6312888
• Log P: 3.633394
• Molar Refractivity: 106.6685 cm^3
• Polarizability: 39.55148 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds