[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate

C20H15ClF3NO4 — CID 46641408

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-11(18(26)25-16-5-3-2-4-15(16)20(22,23)24)29-19(27)13-8-12-9-14(21)6-7-17(12)28-10-13/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyOLEXYWFEXBEXHX-UHFFFAOYSA-N
MW425.79 g/mol
LogP4.70
Rot. Bonds4

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 46641408) has the molecular formula C20H15ClF3NO4 and a molecular weight of 425.79 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID46641408
Molecular FormulaC20H15ClF3NO4
Molecular Weight425.79 g/mol
Exact Mass425.06
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-11(18(26)25-16-5-3-2-4-15(16)20(22,23)24)29-19(27)13-8-12-9-14(21)6-7-17(12)28-10-13/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyOLEXYWFEXBEXHX-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443762
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443951
[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443843
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 40754288
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443891
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744847
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 24520821
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443990
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744007

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate (CID 46641408) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate is CC(OC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is OLEXYWFEXBEXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO4/c1-11(18(26)25-16-5-3-2-4-15(16)20(22,23)24)29-19(27)13-8-12-9-14(21)6-7-17(12)28-10-13/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 425.79 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46641408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).