[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate

C20H20F3NO6 — CID 71913629

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)ccc1OC(C)=O
InChIInChI=1S/C20H20F3NO6/c1-11-7-15(12(2)24(11)10-20(21,22)23)16(26)9-29-19(27)14-5-6-17(30-13(3)25)18(8-14)28-4/h5-8H,9-10H2,1-4H3
InChIKeyMREPWDAIJOWMFJ-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.64
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 71913629) has the molecular formula C20H20F3NO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
PubChem CID71913629
Molecular FormulaC20H20F3NO6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)ccc1OC(C)=O
InChIInChI=1S/C20H20F3NO6/c1-11-7-15(12(2)24(11)10-20(21,22)23)16(26)9-29-19(27)14-5-6-17(30-13(3)25)18(8-14)28-4/h5-8H,9-10H2,1-4H3
InChIKeyMREPWDAIJOWMFJ-UHFFFAOYSA-N
XLogP3.64
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558583
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988584
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 3928712

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate (CID 71913629) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)ccc1OC(C)=O.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate?
The InChIKey is MREPWDAIJOWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6/c1-11-7-15(12(2)24(11)10-20(21,22)23)16(26)9-29-19(27)14-5-6-17(30-13(3)25)18(8-14)28-4/h5-8H,9-10H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 427.38 g/mol, XLogP of 3.64, 7 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] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 71913629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).