2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 204726
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C21H18ClNO6/c1-11-13(21(28)29-17-10-16(24)15(22)9-14(11)17)7-8-18(25)23-19(20(26)27)12-5-3-2-4-6-12/h2-6,9-10,19,24H,7-8H2,1H3,(H,23,25)(H,26,27)
• InChIKey: WABXCPBYQFBXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: [3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164260636
• PubChem CID: 6053532

CALCULATED PROPERTIES

• Acid pKa: 3.4124982
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0290416
• LogD (pH = 7.4): -1.3801918
• Log P: 3.1788259
• Molar Refractivity: 105.0022 cm^3
• Polarizability: 40.632343 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds