[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

C17H13F3N2O7 — CID 33278416

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N2O7/c1-28-10-3-5-14(23)11(7-10)16(25)29-8-15(24)21-12-4-2-9(17(18,19)20)6-13(12)22(26)27/h2-7,23H,8H2,1H3,(H,21,24)
InChIKeyALEKDVNEZNGDJJ-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.12
Rot. Bonds6

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 33278416) has the molecular formula C17H13F3N2O7 and a molecular weight of 414.29 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
PubChem CID33278416
Molecular FormulaC17H13F3N2O7
Molecular Weight414.29 g/mol
Exact Mass414.07
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N2O7/c1-28-10-3-5-14(23)11(7-10)16(25)29-8-15(24)21-12-4-2-9(17(18,19)20)6-13(12)22(26)27/h2-7,23H,8H2,1H3,(H,21,24)
InChIKeyALEKDVNEZNGDJJ-UHFFFAOYSA-N
XLogP3.12
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751366
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (CID 33278416) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is ALEKDVNEZNGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O7/c1-28-10-3-5-14(23)11(7-10)16(25)29-8-15(24)21-12-4-2-9(17(18,19)20)6-13(12)22(26)27/h2-7,23H,8H2,1H3,(H,21,24).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 414.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 33278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).