[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H13ClF3NO4 — CID 8641172

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13ClF3NO4/c19-11-1-4-14-9(6-11)5-10(7-26-14)18(25)27-8-15(24)23-13-3-2-12(20)16(21)17(13)22/h1-4,6,10H,5,7-8H2,(H,23,24)/t10-/m0/s1
InChIKeyQQKUAMJXLAESHC-JTQLQIEISA-N
MW399.75 g/mol
LogP3.49
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8641172) has the molecular formula C18H13ClF3NO4 and a molecular weight of 399.75 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8641172
Molecular FormulaC18H13ClF3NO4
Molecular Weight399.75 g/mol
Exact Mass399.05
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13ClF3NO4/c19-11-1-4-14-9(6-11)5-10(7-26-14)18(25)27-8-15(24)23-13-3-2-12(20)16(21)17(13)22/h1-4,6,10H,5,7-8H2,(H,23,24)/t10-/m0/s1
InChIKeyQQKUAMJXLAESHC-JTQLQIEISA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641461
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640640
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642245
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8641172) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QQKUAMJXLAESHC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClF3NO4/c19-11-1-4-14-9(6-11)5-10(7-26-14)18(25)27-8-15(24)23-13-3-2-12(20)16(21)17(13)22/h1-4,6,10H,5,7-8H2,(H,23,24)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 399.75 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8641172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).