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

C21H25NO7 — CID 7903289

IUPACethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H25NO7/c1-6-27-17-10-14(8-9-16(17)26-5)20(24)29-11-15(23)18-12(3)22-13(4)19(18)21(25)28-7-2/h8-10,22H,6-7,11H2,1-5H3
InChIKeyRXWOXQYDQHLBQL-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.26
Rot. Bonds9

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

ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7903289) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7903289
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H25NO7/c1-6-27-17-10-14(8-9-16(17)26-5)20(24)29-11-15(23)18-12(3)22-13(4)19(18)21(25)28-7-2/h8-10,22H,6-7,11H2,1-5H3
InChIKeyRXWOXQYDQHLBQL-UHFFFAOYSA-N
XLogP3.26
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4855622
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676604
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 8955385
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7274905
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
ethyl 3,4-diethoxybenzoate
CID 586407
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904136
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2642625
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7903289) is ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OCC)c1.
What is the InChIKey of ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RXWOXQYDQHLBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-6-27-17-10-14(8-9-16(17)26-5)20(24)29-11-15(23)18-12(3)22-13(4)19(18)21(25)28-7-2/h8-10,22H,6-7,11H2,1-5H3.
What are the key properties of ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7903289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).