N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 137500
• Molecular Formular: C31H41NO3
• Molecular Mass: 475.66214
• Monoisotopic Mass: 475.30864418
• SMILES: CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCCNC(=O)c1ccc2ccccc2c1O
• Canonical SMILES: CCC(c1cc(ccc1OCCCCNC(=O)c1ccc2c(c1O)cccc2)C(CC)(C)C)(C)C
• InChI: InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)
• InChIKey: DHEJKONKJWLHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide
• Synonyms: N-[4-(2,4-Di-tert-pentylphenoxy)butyl]-1-hydroxy-2-naphthalenecarboxamide; N-[4-(2,4-二叔戊基苯氧基)丁基]-1-羟基-2-萘甲酰胺

Database IDs

• CAS Number: 32180-75-9
• MDL Number: MFCD00128819
• PubChem SID: 162231762
• PubChem CID: 122566

CALCULATED PROPERTIES

• Acid pKa: 7.80549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.581967
• LogD (pH = 7.4): 8.441411
• Log P: 8.584096
• Molar Refractivity: 145.0602 cm^3
• Polarizability: 57.233097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C31H41NO3