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

• ChemBase ID: 205242
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCCCC(=O)O)C)cc3)CCC2
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C19H21NO6/c1-11(18(23)20-9-3-6-17(21)22)25-12-7-8-14-13-4-2-5-15(13)19(24)26-16(14)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: JLBDXTHAWXMJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261152
• PubChem CID: 3812431

CALCULATED PROPERTIES

• Acid pKa: 3.9182646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18051901
• LogD (pH = 7.4): -1.4354448
• Log P: 1.7686144
• Molar Refractivity: 92.2861 cm^3
• Polarizability: 35.853897 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