ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate

C20H23NO5 — CID 16596078

IUPACethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COc2ccc(C(=O)CC)cc2)c1C
InChIInChI=1S/C20H23NO5/c1-5-16(22)14-7-9-15(10-8-14)26-11-17(23)18-12(3)19(21-13(18)4)20(24)25-6-2/h7-10,21H,5-6,11H2,1-4H3
InChIKeyVCZWEYZYFJOKII-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.66
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 16596078) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
PubChem CID16596078
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COc2ccc(C(=O)CC)cc2)c1C
InChIInChI=1S/C20H23NO5/c1-5-16(22)14-7-9-15(10-8-14)26-11-17(23)18-12(3)19(21-13(18)4)20(24)25-6-2/h7-10,21H,5-6,11H2,1-4H3
InChIKeyVCZWEYZYFJOKII-UHFFFAOYSA-N
XLogP3.66
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560410
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599982
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 46610561
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
ethyl 4-[2-[4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41470468

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate (CID 16596078) is ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COc2ccc(C(=O)CC)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VCZWEYZYFJOKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-16(22)14-7-9-15(10-8-14)26-11-17(23)18-12(3)19(21-13(18)4)20(24)25-6-2/h7-10,21H,5-6,11H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16596078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).