ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C16H23NO6 — CID 23265960

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1[nH]c(C(=O)OCC)cc1CC(=O)OCC
InChIInChI=1S/C16H23NO6/c1-4-21-14(18)8-7-12-11(10-15(19)22-5-2)9-13(17-12)16(20)23-6-3/h9,17H,4-8,10H2,1-3H3
InChIKeyIAYYQVCORIBPDB-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.79
Rot. Bonds9

About ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 23265960) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
PubChem CID23265960
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1[nH]c(C(=O)OCC)cc1CC(=O)OCC
InChIInChI=1S/C16H23NO6/c1-4-21-14(18)8-7-12-11(10-15(19)22-5-2)9-13(17-12)16(20)23-6-3/h9,17H,4-8,10H2,1-3H3
InChIKeyIAYYQVCORIBPDB-UHFFFAOYSA-N
XLogP1.79
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
CID 616623
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092
ethyl 3-(2-ethoxy-2-oxoethyl)-5,6-dimethylpyridine-2-carboxylate
CID 13349595
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 23265960) is ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1[nH]c(C(=O)OCC)cc1CC(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is IAYYQVCORIBPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-4-21-14(18)8-7-12-11(10-15(19)22-5-2)9-13(17-12)16(20)23-6-3/h9,17H,4-8,10H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23265960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).