[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

C18H15F3N2O7 — CID 55307869

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C18H15F3N2O7/c1-9(30-17(26)11-4-3-5-14(29-2)15(11)24)16(25)22-13-7-6-10(23(27)28)8-12(13)18(19,20)21/h3-9,24H,1-2H3,(H,22,25)
InChIKeyXBXZNZWJTYCLME-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.51
Rot. Bonds6

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (PubChem CID 55307869) has the molecular formula C18H15F3N2O7 and a molecular weight of 428.32 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
PubChem CID55307869
Molecular FormulaC18H15F3N2O7
Molecular Weight428.32 g/mol
Exact Mass428.08
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C18H15F3N2O7/c1-9(30-17(26)11-4-3-5-14(29-2)15(11)24)16(25)22-13-7-6-10(23(27)28)8-12(13)18(19,20)21/h3-9,24H,1-2H3,(H,22,25)
InChIKeyXBXZNZWJTYCLME-UHFFFAOYSA-N
XLogP3.51
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.51
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

[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55418713
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (CID 55307869) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is XBXZNZWJTYCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O7/c1-9(30-17(26)11-4-3-5-14(29-2)15(11)24)16(25)22-13-7-6-10(23(27)28)8-12(13)18(19,20)21/h3-9,24H,1-2H3,(H,22,25).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 428.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 55307869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).