4-[4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dien-1-yl]phenol

• ChemBase ID: 130203
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: [C-]#[N+]/C(=C/c1ccc(cc1)O)/C(=C\c1ccc(cc1)O)/[N+]#[C-]
• Canonical SMILES: Oc1ccc(cc1)/C=C(\C(=C/c1ccc(cc1)O)\[N+]#[C-])/[N+]#[C-]
• InChI: InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H
• InChIKey: YBMVKDUTYAGKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dien-1-yl]phenol
• IUPAC Traditional name: xantocillin
• Synonyms: Xanthocillin X; Ophthocillin; Xantocillin

Database IDs

• CAS Number: 580-74-5
• PubChem SID: 162224487
• PubChem CID: 20056729; 5378293
• Chemspider ID: 21106491
• Wikipedia Title: Xantocillin

CALCULATED PROPERTIES

• Acid pKa: 8.672124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0490742
• LogD (pH = 7.4): -1.0715326
• Log P: -1.048784
• Molar Refractivity: 106.0784 cm^3
• Polarizability: 32.628345 Å^3
• Polar Surface Area: 49.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow crystals
• Melting Point: 200 °C (decomposes)