2-[(2-{5,6,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid

• ChemBase ID: 219446
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1CCNC(=O)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCc1coc2c1cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H21NO6/c1-12-13(2)24(29)31-21-14(3)20-19(10-18(12)21)15(11-30-20)8-9-25-22(26)16-6-4-5-7-17(16)23(27)28/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: XZFOQLZOXKMNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{5,6,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2-{5,6,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid

Database IDs

• PubChem SID: 164275356
• PubChem CID: 16409351

CALCULATED PROPERTIES

• Acid pKa: 3.664004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0622897
• LogD (pH = 7.4): 0.57625806
• Log P: 3.895883
• Molar Refractivity: 114.6689 cm^3
• Polarizability: 43.965572 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds