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

C20H15F3N2O6 — CID 2799182

IUPAC2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
SMILESCN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N2O6/c1-24(15-7-6-13(20(21,22)23)11-16(15)25(28)29)8-9-30-18(26)14-10-12-4-2-3-5-17(12)31-19(14)27/h2-7,10-11H,8-9H2,1H3
InChIKeyJQPFHNXGEJSMEQ-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.01
Rot. Bonds6

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

2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate (PubChem CID 2799182) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
PubChem CID2799182
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
SMILESCN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N2O6/c1-24(15-7-6-13(20(21,22)23)11-16(15)25(28)29)8-9-30-18(26)14-10-12-4-2-3-5-17(12)31-19(14)27/h2-7,10-11H,8-9H2,1H3
InChIKeyJQPFHNXGEJSMEQ-UHFFFAOYSA-N
XLogP4.01
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The IUPAC name of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate (CID 2799182) is 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The canonical SMILES for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate is CN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The InChIKey is JQPFHNXGEJSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c1-24(15-7-6-13(20(21,22)23)11-16(15)25(28)29)8-9-30-18(26)14-10-12-4-2-3-5-17(12)31-19(14)27/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2799182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).