[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate

C18H15F3N2O5 — CID 7416448

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1O
InChIInChI=1S/C18H15F3N2O5/c1-9-3-2-4-10(17(9)26)18(27)28-8-14(25)22-7-13(24)23-12-6-5-11(19)15(20)16(12)21/h2-6,26H,7-8H2,1H3,(H,22,25)(H,23,24)
InChIKeyLWXKAVYABKOKIG-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.03
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7416448) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7416448
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1O
InChIInChI=1S/C18H15F3N2O5/c1-9-3-2-4-10(17(9)26)18(27)28-8-14(25)22-7-13(24)23-12-6-5-11(19)15(20)16(12)21/h2-6,26H,7-8H2,1H3,(H,22,25)(H,23,24)
InChIKeyLWXKAVYABKOKIG-UHFFFAOYSA-N
XLogP2.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 7837722
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 16524641
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-(2-chloroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578232
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416041
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate (CID 7416448) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1O.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is LWXKAVYABKOKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-9-3-2-4-10(17(9)26)18(27)28-8-14(25)22-7-13(24)23-12-6-5-11(19)15(20)16(12)21/h2-6,26H,7-8H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 396.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7416448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).