[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C20H13ClF3NO6 — CID 42967063

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESO=C(COC(=O)COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H13ClF3NO6/c21-12-3-5-15(14(7-12)20(22,23)24)25-17(26)9-30-19(28)10-29-13-4-1-11-2-6-18(27)31-16(11)8-13/h1-8H,9-10H2,(H,25,26)
InChIKeyGIPZXMRZBKTWDR-UHFFFAOYSA-N
MW455.77 g/mol
LogP4.03
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 42967063) has the molecular formula C20H13ClF3NO6 and a molecular weight of 455.77 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID42967063
Molecular FormulaC20H13ClF3NO6
Molecular Weight455.77 g/mol
Exact Mass455.04
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESO=C(COC(=O)COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H13ClF3NO6/c21-12-3-5-15(14(7-12)20(22,23)24)25-17(26)9-30-19(28)10-29-13-4-1-11-2-6-18(27)31-16(11)8-13/h1-8H,9-10H2,(H,25,26)
InChIKeyGIPZXMRZBKTWDR-UHFFFAOYSA-N
XLogP4.03
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 46808974
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1321750
N-(5-chloro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705141
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
N-[4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062108
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35576066
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3-chlorophenoxy)acetate
CID 7803995
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55469981
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789606
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55468723

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 42967063) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is O=C(COC(=O)COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is GIPZXMRZBKTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO6/c21-12-3-5-15(14(7-12)20(22,23)24)25-17(26)9-30-19(28)10-29-13-4-1-11-2-6-18(27)31-16(11)8-13/h1-8H,9-10H2,(H,25,26).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 455.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 42967063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).