2-{[3-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid

• ChemBase ID: 127446
• Molecular Formular: C36H30F2N2O13
• Molecular Mass: 736.6258064
• Monoisotopic Mass: 736.17159547
• SMILES: Cc1c(OCCOc2c(ccc(c2)c2c3cc(F)c(=O)cc3oc3cc(O)c(F)cc23)N(CC(=O)O)CC(=O)O)cc(cc1)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccc(cc1OCCOc1cc(ccc1C)N(CC(=O)O)CC(=O)O)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O)CC(=O)O
• InChI: InChI=1S/C36H30F2N2O13/c1-18-2-4-20(39(14-32(43)44)15-33(45)46)9-28(18)51-6-7-52-31-8-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-21-10-23(37)26(41)12-29(21)53-30-13-27(42)24(38)11-22(30)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
• InChIKey: WZZRKOQVHRRNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid
• IUPAC Systematic name: 2-{[2-(2-{5-[bis(carboxymethyl)amino]-2-methylphenoxy}ethoxy)-4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl](carboxymethyl)amino}acetic acid
• IUPAC Traditional name: fluo-4
• Synonyms: Fluo-4

Database IDs

• PubChem SID: 162221767
• PubChem CID: 71308203
• CHEBI ID: 51103
• MeSH Name: Fluo-4
• Wikipedia Title: Fluo-4

CALCULATED PROPERTIES

• Acid pKa: 3.0054903
• H Acceptors: 15
• H Donor: 5
• LogD (pH = 5.5): -3.8153448
• LogD (pH = 7.4): -11.078491
• Log P: 3.524654
• Molar Refractivity: 191.8279 cm^3
• Polarizability: 67.29339 Å^3
• Polar Surface Area: 220.67 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false