2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenoxy)acetic acid

• ChemBase ID: 58572
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c1c(ccc(c1)OCC(=O)O)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: OC(=O)COc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO5/c25-22(26)14-28-16-11-9-15(10-12-16)24-23(27)29-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
• InChIKey: ZXPCCQAJIMESAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenoxyacetic acid
• Synonyms: (4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]-amino}phenoxy)acetic acid

Database IDs

• MDL Number: MFCD15146522
• PubChem SID: 162063335
• PubChem CID: 46318384

CALCULATED PROPERTIES

• Acid pKa: 3.1525397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.014704
• LogD (pH = 7.4): 0.8830254
• Log P: 4.33645
• Molar Refractivity: 108.1048 cm^3
• Polarizability: 42.408222 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false