2,2,2-trichloroethyl 4-oxochromene-2-carboxylate

C12H7Cl3O4 — CID 901150

IUPAC2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C12H7Cl3O4/c13-12(14,15)6-18-11(17)10-5-8(16)7-3-1-2-4-9(7)19-10/h1-5H,6H2
InChIKeyLAVJPCQVLWLKNW-UHFFFAOYSA-N
MW321.54 g/mol
LogP3.32
Rot. Bonds2

About 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate

2,2,2-trichloroethyl 4-oxochromene-2-carboxylate (PubChem CID 901150) has the molecular formula C12H7Cl3O4 and a molecular weight of 321.54 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
PubChem CID901150
Molecular FormulaC12H7Cl3O4
Molecular Weight321.54 g/mol
Exact Mass319.94
IUPAC Name2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C12H7Cl3O4/c13-12(14,15)6-18-11(17)10-5-8(16)7-3-1-2-4-9(7)19-10/h1-5H,6H2
InChIKeyLAVJPCQVLWLKNW-UHFFFAOYSA-N
XLogP3.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
pentyl 4-oxochromene-2-carboxylate
CID 141077364
(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
cyclohexylmethyl 4-oxochromene-2-carboxylate
CID 769492
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 2645963
[2-hydroxy-3-(4-oxochromene-2-carbonyl)peroxypropyl] 4-oxochromene-2-carboperoxoate
CID 160716765
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
CID 7968421
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxochromene-2-carboxylate
CID 2590919

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate (CID 901150) is 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate is O=C(OCC(Cl)(Cl)Cl)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate?
The InChIKey is LAVJPCQVLWLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3O4/c13-12(14,15)6-18-11(17)10-5-8(16)7-3-1-2-4-9(7)19-10/h1-5H,6H2.
What are the key properties of 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate?
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate has a molecular weight of 321.54 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-oxochromene-2-carboxylate is sourced from PubChem (CID 901150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).