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

C22H19F3N2O6 — CID 2799180

IUPAC[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
SMILESCC(C)(CCOC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N2O6/c1-21(2,26-16-8-7-14(22(23,24)25)12-17(16)27(30)31)9-10-32-19(28)15-11-13-5-3-4-6-18(13)33-20(15)29/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyATJBRJBZUFDHAF-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.16
Rot. Bonds7

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

[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate (PubChem CID 2799180) has the molecular formula C22H19F3N2O6 and a molecular weight of 464.40 g/mol. Its IUPAC name is [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
PubChem CID2799180
Molecular FormulaC22H19F3N2O6
Molecular Weight464.40 g/mol
Exact Mass464.12
IUPAC Name[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
SMILESCC(C)(CCOC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N2O6/c1-21(2,26-16-8-7-14(22(23,24)25)12-17(16)27(30)31)9-10-32-19(28)15-11-13-5-3-4-6-18(13)33-20(15)29/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyATJBRJBZUFDHAF-UHFFFAOYSA-N
XLogP5.16
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.16
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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Related Compounds

[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
CID 40778123
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
CID 2799181
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
3-[2-(2-nitroanilino)acetyl]chromen-2-one
CID 4625823
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 31524427
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
CID 7785575

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate (CID 2799180) is [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate is CC(C)(CCOC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate?
The InChIKey is ATJBRJBZUFDHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6/c1-21(2,26-16-8-7-14(22(23,24)25)12-17(16)27(30)31)9-10-32-19(28)15-11-13-5-3-4-6-18(13)33-20(15)29/h3-8,11-12,26H,9-10H2,1-2H3.
What are the key properties of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate?
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2799180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).