[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate

C20H15F3N2O6 — CID 40778123

IUPAC[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15F3N2O6/c1-11(10-24-15-7-6-13(20(21,22)23)9-16(15)25(28)29)30-18(26)14-8-12-4-2-3-5-17(12)31-19(14)27/h2-9,11,24H,10H2,1H3/t11-/m1/s1
InChIKeyIELAZIIBJQYEDD-LLVKDONJSA-N
MW436.34 g/mol
LogP4.38
Rot. Bonds6

About [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate

[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate (PubChem CID 40778123) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
PubChem CID40778123
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15F3N2O6/c1-11(10-24-15-7-6-13(20(21,22)23)9-16(15)25(28)29)30-18(26)14-8-12-4-2-3-5-17(12)31-19(14)27/h2-9,11,24H,10H2,1H3/t11-/m1/s1
InChIKeyIELAZIIBJQYEDD-LLVKDONJSA-N
XLogP4.38
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.38
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

[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
CID 2799180
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
CID 7785575
3-[2-(2-nitroanilino)acetyl]chromen-2-one
CID 4625823
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 31524427
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18226852

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate (CID 40778123) is [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate is C[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate?
The InChIKey is IELAZIIBJQYEDD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c1-11(10-24-15-7-6-13(20(21,22)23)9-16(15)25(28)29)30-18(26)14-8-12-4-2-3-5-17(12)31-19(14)27/h2-9,11,24H,10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate?
[(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-nitro-4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 40778123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).