2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl 4-chlorobenzoate

• ChemBase ID: 82351
• Molecular Formular: C17H13Cl2NO4
• Molecular Mass: 366.19542
• Monoisotopic Mass: 365.02216326
• SMILES: N1(C(=O)c2c(cccc2)OC1CCCl)OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13Cl2NO4/c18-10-9-15-20(16(21)13-3-1-2-4-14(13)23-15)24-17(22)11-5-7-12(19)8-6-11/h1-8,15H,9-10H2
• InChIKey: YQNBZPKMXWLIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl 4-chlorobenzoate
• IUPAC Traditional name: 2-(2-chloroethyl)-4-oxo-2H-1,3-benzoxazin-3-yl 4-chlorobenzoate
• Synonyms: 2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD00122958
• PubChem SID: 162069470
• PubChem CID: 2778414

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7769675
• LogD (pH = 7.4): 4.7769675
• Log P: 4.7769675
• Molar Refractivity: 89.4514 cm^3
• Polarizability: 34.60591 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true