[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate

C21H17F3N2O6 — CID 2799172

IUPAC[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate
SMILESCC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17F3N2O6/c1-20(2,25-15-8-7-13(21(22,23)24)10-16(15)26(29)30)11-31-18(27)14-9-12-5-3-4-6-17(12)32-19(14)28/h3-10,25H,11H2,1-2H3
InChIKeyYKLHPVWQDHIFPL-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.77
Rot. Bonds6

About [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate

[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate (PubChem CID 2799172) has the molecular formula C21H17F3N2O6 and a molecular weight of 450.37 g/mol. Its IUPAC name is [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate
PubChem CID2799172
Molecular FormulaC21H17F3N2O6
Molecular Weight450.37 g/mol
Exact Mass450.10
IUPAC Name[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate
SMILESCC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17F3N2O6/c1-20(2,25-15-8-7-13(21(22,23)24)10-16(15)26(29)30)11-31-18(27)14-9-12-5-3-4-6-17(12)32-19(14)28/h3-10,25H,11H2,1-2H3
InChIKeyYKLHPVWQDHIFPL-UHFFFAOYSA-N
XLogP4.77
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate (CID 2799172) is [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate is CC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate?
The InChIKey is YKLHPVWQDHIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6/c1-20(2,25-15-8-7-13(21(22,23)24)10-16(15)26(29)30)11-31-18(27)14-9-12-5-3-4-6-17(12)32-19(14)28/h3-10,25H,11H2,1-2H3.
What are the key properties of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate?
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate has a molecular weight of 450.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2799172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).