methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate

C14H15NO4 — CID 2300736

IUPACmethyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIInChI=1S/C14H15NO4/c1-4-15-9(2)12(14(17)18-3)11(13(15)16)8-10-6-5-7-19-10/h5-8H,4H2,1-3H3/b11-8-
InChIKeyNPYZARSEJHVMRF-FLIBITNWSA-N
MW261.28 g/mol
LogP1.97
Rot. Bonds3

About methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2300736) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2300736
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIInChI=1S/C14H15NO4/c1-4-15-9(2)12(14(17)18-3)11(13(15)16)8-10-6-5-7-19-10/h5-8H,4H2,1-3H3/b11-8-
InChIKeyNPYZARSEJHVMRF-FLIBITNWSA-N
XLogP1.97
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (CID 2300736) is methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is NPYZARSEJHVMRF-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15NO4/c1-4-15-9(2)12(14(17)18-3)11(13(15)16)8-10-6-5-7-19-10/h5-8H,4H2,1-3H3/b11-8-.
What are the key properties of methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2300736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).