[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C19H14F3N3O7 — CID 27705664

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14F3N3O7/c20-19(21,22)11-5-6-12(14(9-11)25(29)30)23-16(26)10-31-17(27)7-8-24-13-3-1-2-4-15(13)32-18(24)28/h1-6,9H,7-8,10H2,(H,23,26)
InChIKeyIGEHMCJJJLFMDO-UHFFFAOYSA-N
MW453.33 g/mol
LogP3.09
Rot. Bonds7

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27705664) has the molecular formula C19H14F3N3O7 and a molecular weight of 453.33 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID27705664
Molecular FormulaC19H14F3N3O7
Molecular Weight453.33 g/mol
Exact Mass453.08
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14F3N3O7/c20-19(21,22)11-5-6-12(14(9-11)25(29)30)23-16(26)10-31-17(27)7-8-24-13-3-1-2-4-15(13)32-18(24)28/h1-6,9H,7-8,10H2,(H,23,26)
InChIKeyIGEHMCJJJLFMDO-UHFFFAOYSA-N
XLogP3.09
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728181
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401470
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687326

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27705664) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is IGEHMCJJJLFMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O7/c20-19(21,22)11-5-6-12(14(9-11)25(29)30)23-16(26)10-31-17(27)7-8-24-13-3-1-2-4-15(13)32-18(24)28/h1-6,9H,7-8,10H2,(H,23,26).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 453.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).