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

C21H25NO6 — CID 7853669

IUPACethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H25NO6/c1-6-26-21(25)20-15(5)22-14(4)19(20)17(23)10-28-18(24)11-27-16-8-12(2)7-13(3)9-16/h7-9,22H,6,10-11H2,1-5H3
InChIKeyRWKOFTHWDIVEQJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.23
Rot. Bonds8

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

ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7853669) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7853669
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H25NO6/c1-6-26-21(25)20-15(5)22-14(4)19(20)17(23)10-28-18(24)11-27-16-8-12(2)7-13(3)9-16/h7-9,22H,6,10-11H2,1-5H3
InChIKeyRWKOFTHWDIVEQJ-UHFFFAOYSA-N
XLogP3.23
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 7148004
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
[2-(4-methylphenyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23762287
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
ethyl 2-(3-methoxy-5-methylphenoxy)acetate
CID 59177445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7853669) is ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RWKOFTHWDIVEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-6-26-21(25)20-15(5)22-14(4)19(20)17(23)10-28-18(24)11-27-16-8-12(2)7-13(3)9-16/h7-9,22H,6,10-11H2,1-5H3.
What are the key properties of ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7853669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).