[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C19H15ClF3NO4 — CID 8641461

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccc(Cl)cc2C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15ClF3NO4/c20-13-5-6-16-11(8-13)7-12(9-27-16)18(26)28-10-17(25)24-15-4-2-1-3-14(15)19(21,22)23/h1-6,8,12H,7,9-10H2,(H,24,25)/t12-/m1/s1
InChIKeyHONCMPQALWOHMD-GFCCVEGCSA-N
MW413.78 g/mol
LogP4.09
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8641461) has the molecular formula C19H15ClF3NO4 and a molecular weight of 413.78 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8641461
Molecular FormulaC19H15ClF3NO4
Molecular Weight413.78 g/mol
Exact Mass413.06
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccc(Cl)cc2C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15ClF3NO4/c20-13-5-6-16-11(8-13)7-12(9-27-16)18(26)28-10-17(25)24-15-4-2-1-3-14(15)19(21,22)23/h1-6,8,12H,7,9-10H2,(H,24,25)/t12-/m1/s1
InChIKeyHONCMPQALWOHMD-GFCCVEGCSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640640
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641172
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642245
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647739
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41167019
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8641461) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccc(Cl)cc2C1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is HONCMPQALWOHMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15ClF3NO4/c20-13-5-6-16-11(8-13)7-12(9-27-16)18(26)28-10-17(25)24-15-4-2-1-3-14(15)19(21,22)23/h1-6,8,12H,7,9-10H2,(H,24,25)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 413.78 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8641461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).