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

• ChemBase ID: 82352
• Molecular Formular: C17H13Cl2NO4
• Molecular Mass: 366.19542
• Monoisotopic Mass: 365.02216326
• SMILES: N1(C(=O)c2c(cccc2)OC1CCCl)OC(=O)c1ccccc1Cl
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H13Cl2NO4/c18-10-9-15-20(16(21)12-6-2-4-8-14(12)23-15)24-17(22)11-5-1-3-7-13(11)19/h1-8,15H,9-10H2
• InChIKey: RZZTUGOSOZTEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122959
• PubChem SID: 162069471
• PubChem CID: 587404

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: 34.62024 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true