1-benzyl 3-[4-(methoxycarbonyl)phenoxy]-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}pentanedioate

• ChemBase ID: 180992
• Molecular Formular: C38H30F3NO11
• Molecular Mass: 733.6401096
• Monoisotopic Mass: 733.17709545
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)OC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H30F3NO11/c1-48-35(45)25-12-14-26(15-13-25)51-33-32(44)28-17-16-27(20-30(28)53-34(33)38(39,40)41)52-36(46)29(42-37(47)50-22-24-10-6-3-7-11-24)18-19-31(43)49-21-23-8-4-2-5-9-23/h2-17,20,29H,18-19,21-22H2,1H3,(H,42,47)
• InChIKey: KXYAHZPJULHCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-[4-(methoxycarbonyl)phenoxy]-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-benzyl 3-[4-(methoxycarbonyl)phenoxy]-4-oxo-2-(trifluoromethyl)chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}pentanedioate

Database IDs

• PubChem SID: 164236902
• PubChem CID: 3743298

CALCULATED PROPERTIES

• Acid pKa: 12.381725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.9620695
• LogD (pH = 7.4): 6.962065
• Log P: 6.9620695
• Molar Refractivity: 180.8994 cm^3
• Polarizability: 68.83313 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds