2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanoic acid

• ChemBase ID: 59611
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-13-7-9(2)6-12(15(11)13)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)
• InChIKey: ITYIGANVZLOJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanoic acid
• Synonyms: 2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD03848273
• PubChem SID: 162064374
• PubChem CID: 2771993

CALCULATED PROPERTIES

• Acid pKa: 3.5635157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4438543
• LogD (pH = 7.4): 0.018963147
• Log P: 3.3743892
• Molar Refractivity: 77.1155 cm^3
• Polarizability: 29.731821 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false