[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

C21H25NO4 — CID 8528078

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C21H25NO4/c1-13-6-5-7-14(2)21(13)26-12-20(24)25-11-19(23)18-10-15(3)22(16(18)4)17-8-9-17/h5-7,10,17H,8-9,11-12H2,1-4H3
InChIKeyUWUDEFBVHCVZSL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.86
Rot. Bonds7

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8528078) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8528078
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C21H25NO4/c1-13-6-5-7-14(2)21(13)26-12-20(24)25-11-19(23)18-10-15(3)22(16(18)4)17-8-9-17/h5-7,10,17H,8-9,11-12H2,1-4H3
InChIKeyUWUDEFBVHCVZSL-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318178
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
2-(3-chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656226
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270584
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40518349

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 8528078) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is UWUDEFBVHCVZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-6-5-7-14(2)21(13)26-12-20(24)25-11-19(23)18-10-15(3)22(16(18)4)17-8-9-17/h5-7,10,17H,8-9,11-12H2,1-4H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 355.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8528078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).