4-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 182635
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCCCC(=O)O
• InChI: InChI=1S/C18H19NO6/c20-16(19-8-2-5-17(21)22)10-24-11-6-7-13-12-3-1-4-14(12)18(23)25-15(13)9-11/h6-7,9H,1-5,8,10H2,(H,19,20)(H,21,22)
• InChIKey: SBPQEZOTICQLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164238545
• PubChem CID: 1753830

CALCULATED PROPERTIES

• Acid pKa: 3.8003325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50202423
• LogD (pH = 7.4): -2.0623796
• Log P: 1.1998502
• Molar Refractivity: 87.7922 cm^3
• Polarizability: 34.024754 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds