ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate

C19H15ClF4N2O4 — CID 54145894

IUPACethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate
SMILESCCOC(=O)COc1cc(N(N=CC(=O)C(F)(F)F)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C19H15ClF4N2O4/c1-2-29-18(28)11-30-16-9-15(14(21)8-13(16)20)26(12-6-4-3-5-7-12)25-10-17(27)19(22,23)24/h3-10H,2,11H2,1H3
InChIKeyOEIUQNCIJIXKJZ-UHFFFAOYSA-N
MW446.78 g/mol
LogP4.68
Rot. Bonds8

About ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate

ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate (PubChem CID 54145894) has the molecular formula C19H15ClF4N2O4 and a molecular weight of 446.78 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate
PubChem CID54145894
Molecular FormulaC19H15ClF4N2O4
Molecular Weight446.78 g/mol
Exact Mass446.07
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate
SMILESCCOC(=O)COc1cc(N(N=CC(=O)C(F)(F)F)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C19H15ClF4N2O4/c1-2-29-18(28)11-30-16-9-15(14(21)8-13(16)20)26(12-6-4-3-5-7-12)25-10-17(27)19(22,23)24/h3-10H,2,11H2,1H3
InChIKeyOEIUQNCIJIXKJZ-UHFFFAOYSA-N
XLogP4.68
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417
ethyl 2-[2-[(6-azido-3-chloro-5-fluoro-2-pyridinyl)oxy]phenoxy]acetate
CID 155401212
ethyl 2-(N-[2-[2-(2-bromo-4-fluorophenoxy)acetyl]oxyacetyl]anilino)acetate
CID 30033896
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate
CID 155649636
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 138725936
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate (CID 54145894) is ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate is CCOC(=O)COc1cc(N(N=CC(=O)C(F)(F)F)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate?
The InChIKey is OEIUQNCIJIXKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O4/c1-2-29-18(28)11-30-16-9-15(14(21)8-13(16)20)26(12-6-4-3-5-7-12)25-10-17(27)19(22,23)24/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate?
ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate has a molecular weight of 446.78 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate is sourced from PubChem (CID 54145894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).