[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate

C25H27F3N2O5 — CID 139859974

IUPAC[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(C)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)c2cnccc2C(F)(F)F)C1(C)C
InChIInChI=1S/C25H27F3N2O5/c1-13-10-14(2)19(15(3)11-13)20-21(24(5,6)30(22(20)31)35-16(4)33-7)34-23(32)17-12-29-9-8-18(17)25(26,27)28/h8-12,16H,1-7H3
InChIKeyHHMDQBBZZWVJLI-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.14
Rot. Bonds6

About [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate

[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 139859974) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID139859974
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(C)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)c2cnccc2C(F)(F)F)C1(C)C
InChIInChI=1S/C25H27F3N2O5/c1-13-10-14(2)19(15(3)11-13)20-21(24(5,6)30(22(20)31)35-16(4)33-7)34-23(32)17-12-29-9-8-18(17)25(26,27)28/h8-12,16H,1-7H3
InChIKeyHHMDQBBZZWVJLI-UHFFFAOYSA-N
XLogP5.14
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate (CID 139859974) is [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate is COC(C)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)c2cnccc2C(F)(F)F)C1(C)C.
What is the InChIKey of [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HHMDQBBZZWVJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-13-10-14(2)19(15(3)11-13)20-21(24(5,6)30(22(20)31)35-16(4)33-7)34-23(32)17-12-29-9-8-18(17)25(26,27)28/h8-12,16H,1-7H3.
What are the key properties of [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate?
[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 139859974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).