ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate

C17H19NO6 — CID 44597527

IUPACethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H19NO6/c1-5-24-17(20)12-7-6-8-18(12)16(19)11-9-13(21-2)15(23-4)14(10-11)22-3/h6-10H,5H2,1-4H3
InChIKeyGSPICCGOEHRZLN-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.38
Rot. Bonds6

About ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate

ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate (PubChem CID 44597527) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate
PubChem CID44597527
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H19NO6/c1-5-24-17(20)12-7-6-8-18(12)16(19)11-9-13(21-2)15(23-4)14(10-11)22-3/h6-10H,5H2,1-4H3
InChIKeyGSPICCGOEHRZLN-UHFFFAOYSA-N
XLogP2.38
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate (CID 44597527) is ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate is CCOC(=O)c1cccn1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate?
The InChIKey is GSPICCGOEHRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-5-24-17(20)12-7-6-8-18(12)16(19)11-9-13(21-2)15(23-4)14(10-11)22-3/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate?
ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4,5-trimethoxybenzoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 44597527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).