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

C20H23NO7 — CID 2416086

IUPACethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-6-27-20(24)18-12(3)21-11(2)17(18)14(22)10-28-19(23)13-7-8-15(25-4)16(9-13)26-5/h7-9,21H,6,10H2,1-5H3
InChIKeyPCFUSYBIODLLEA-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.87
Rot. Bonds8

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

ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2416086) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2416086
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Nameethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-6-27-20(24)18-12(3)21-11(2)17(18)14(22)10-28-19(23)13-7-8-15(25-4)16(9-13)26-5/h7-9,21H,6,10H2,1-5H3
InChIKeyPCFUSYBIODLLEA-UHFFFAOYSA-N
XLogP2.87
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2416086) is ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PCFUSYBIODLLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-6-27-20(24)18-12(3)21-11(2)17(18)14(22)10-28-19(23)13-7-8-15(25-4)16(9-13)26-5/h7-9,21H,6,10H2,1-5H3.
What are the key properties of ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2416086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).