3-(phenylcarbamoyl)naphthalen-2-yl 4-phenylbutanoate

• ChemBase ID: 133249
• Molecular Formular: C27H23NO3
• Molecular Mass: 409.47642
• Monoisotopic Mass: 409.1677936
• SMILES: c1ccc(cc1)CCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
• Canonical SMILES: O=C(Oc1cc2ccccc2cc1C(=O)Nc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C27H23NO3/c29-26(17-9-12-20-10-3-1-4-11-20)31-25-19-22-14-8-7-13-21(22)18-24(25)27(30)28-23-15-5-2-6-16-23/h1-8,10-11,13-16,18-19H,9,12,17H2,(H,28,30)
• InChIKey: GNYYFMKZROHXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylcarbamoyl)naphthalen-2-yl 4-phenylbutanoate
• IUPAC Traditional name: 3-(phenylcarbamoyl)naphthalen-2-yl 4-phenylbutanoate
• Synonyms: Benzosalicylanilide γ-phenylbutyrate; Naphthol AS γ-phenylbutyrate

Database IDs

• CAS Number: 96179-45-2
• MDL Number: MFCD00056621
• PubChem SID: 162227526; 24897731
• PubChem CID: 4228571

CALCULATED PROPERTIES

• Acid pKa: 11.472715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.385345
• LogD (pH = 7.4): 6.3853106
• Log P: 6.3853455
• Molar Refractivity: 123.098 cm^3
• Polarizability: 48.212112 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N5375

Substrates
Histochemical substrate for chymotrypsin-like proteolytic enzymes.