3-{[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 225582
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1cc2c(=O)cc(oc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)NC(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C18H17NO7/c1-18(2)13(14(18)16(22)23)15(21)19-8-4-5-11-9(6-8)10(20)7-12(26-11)17(24)25-3/h4-7,13-14H,1-3H3,(H,19,21)(H,22,23)
• InChIKey: IEYKNHMQYZKWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-{[2-(methoxycarbonyl)-4-oxochromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164281492
• PubChem CID: 71753367

CALCULATED PROPERTIES

• Acid pKa: 3.559241
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43100184
• LogD (pH = 7.4): -1.8531705
• Log P: 1.5036517
• Molar Refractivity: 90.8883 cm^3
• Polarizability: 34.079044 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds