1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate

C19H16Cl3F3O7 — CID 163274363

IUPAC1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)COC1)C(=O)OCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3F3O7/c1-11(16(28)30-7-15(27)31-10-18(20,21)22)6-14(26)32-17(8-29-9-17)12-2-4-13(5-3-12)19(23,24)25/h2-5H,1,6-10H2
InChIKeyZLKSBQGDCSVROF-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.88
Rot. Bonds8

About 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate

1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate (PubChem CID 163274363) has the molecular formula C19H16Cl3F3O7 and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
PubChem CID163274363
Molecular FormulaC19H16Cl3F3O7
Molecular Weight519.68 g/mol
Exact Mass517.99
IUPAC Name1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)COC1)C(=O)OCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3F3O7/c1-11(16(28)30-7-15(27)31-10-18(20,21)22)6-14(26)32-17(8-29-9-17)12-2-4-13(5-3-12)19(23,24)25/h2-5H,1,6-10H2
InChIKeyZLKSBQGDCSVROF-UHFFFAOYSA-N
XLogP3.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate?
The IUPAC name of 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate (CID 163274363) is 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate is C=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)COC1)C(=O)OCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate?
The InChIKey is ZLKSBQGDCSVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3O7/c1-11(16(28)30-7-15(27)31-10-18(20,21)22)6-14(26)32-17(8-29-9-17)12-2-4-13(5-3-12)19(23,24)25/h2-5H,1,6-10H2.
What are the key properties of 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate?
1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate has a molecular weight of 519.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate is sourced from PubChem (CID 163274363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).