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

C19H21NO6 — CID 2122323

IUPACethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO6/c1-5-25-19(23)17-12(3)20-11(2)16(17)15(21)10-26-18(22)13-6-8-14(24-4)9-7-13/h6-9,20H,5,10H2,1-4H3
InChIKeyXNVAWTYOCZDXLU-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.86
Rot. Bonds7

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

ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2122323) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2122323
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO6/c1-5-25-19(23)17-12(3)20-11(2)16(17)15(21)10-26-18(22)13-6-8-14(24-4)9-7-13/h6-9,20H,5,10H2,1-4H3
InChIKeyXNVAWTYOCZDXLU-UHFFFAOYSA-N
XLogP2.86
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2122323) is ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XNVAWTYOCZDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-25-19(23)17-12(3)20-11(2)16(17)15(21)10-26-18(22)13-6-8-14(24-4)9-7-13/h6-9,20H,5,10H2,1-4H3.
What are the key properties of ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2122323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).