4-[(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 200612
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C29H29NO6/c1-17-21(11-12-27(31)30-15-18-7-9-20(10-8-18)28(32)33)29(34)36-26-14-25-23(13-22(17)26)24(16-35-25)19-5-3-2-4-6-19/h2-6,13-14,16,18,20H,7-12,15H2,1H3,(H,30,31)(H,32,33)/t18?,20-
• InChIKey: OVLBBQYBVGJVMU-NKPULZAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164256522
• PubChem CID: 1758349

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.491013
• LogD (pH = 7.4): 1.7321527
• Log P: 4.6073103
• Molar Refractivity: 133.7362 cm^3
• Polarizability: 54.11329 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds