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

C21H25NO6 — CID 5158622

IUPACethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2CC)c1C
InChIInChI=1S/C21H25NO6/c1-5-15-9-7-8-10-17(15)27-12-18(24)28-11-16(23)20-13(3)19(14(4)22-20)21(25)26-6-2/h7-10,22H,5-6,11-12H2,1-4H3
InChIKeyKUYVGFPQXJSWKM-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.18
Rot. Bonds9

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

ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5158622) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5158622
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nameethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2CC)c1C
InChIInChI=1S/C21H25NO6/c1-5-15-9-7-8-10-17(15)27-12-18(24)28-11-16(23)20-13(3)19(14(4)22-20)21(25)26-6-2/h7-10,22H,5-6,11-12H2,1-4H3
InChIKeyKUYVGFPQXJSWKM-UHFFFAOYSA-N
XLogP3.18
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842062
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919456
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5158622) is ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2CC)c1C.
What is the InChIKey of ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KUYVGFPQXJSWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-15-9-7-8-10-17(15)27-12-18(24)28-11-16(23)20-13(3)19(14(4)22-20)21(25)26-6-2/h7-10,22H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).