[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C18H17F3N2O6 — CID 2626879

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C18H17F3N2O6/c1-11-7-13(12(2)22(11)10-18(19,20)21)15(24)8-29-17(25)9-28-16-6-4-3-5-14(16)23(26)27/h3-7H,8-10H2,1-2H3
InChIKeyVWJRWIBIEBBBCF-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.38
Rot. Bonds8

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 2626879) has the molecular formula C18H17F3N2O6 and a molecular weight of 414.34 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID2626879
Molecular FormulaC18H17F3N2O6
Molecular Weight414.34 g/mol
Exact Mass414.10
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C18H17F3N2O6/c1-11-7-13(12(2)22(11)10-18(19,20)21)15(24)8-29-17(25)9-28-16-6-4-3-5-14(16)23(26)27/h3-7H,8-10H2,1-2H3
InChIKeyVWJRWIBIEBBBCF-UHFFFAOYSA-N
XLogP3.38
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 2626879) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is Cc1cc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is VWJRWIBIEBBBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6/c1-11-7-13(12(2)22(11)10-18(19,20)21)15(24)8-29-17(25)9-28-16-6-4-3-5-14(16)23(26)27/h3-7H,8-10H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 414.34 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 2626879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).