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

C20H19NO4 — CID 3684395

IUPACethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C20H19NO4/c1-4-24-20(23)18-14(3)21(15-9-7-13(2)8-10-15)19(22)17(18)12-16-6-5-11-25-16/h5-12H,4H2,1-3H3
InChIKeyOPOBGRPLCPTBIS-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate (PubChem CID 3684395) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
PubChem CID3684395
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C20H19NO4/c1-4-24-20(23)18-14(3)21(15-9-7-13(2)8-10-15)19(22)17(18)12-16-6-5-11-25-16/h5-12H,4H2,1-3H3
InChIKeyOPOBGRPLCPTBIS-UHFFFAOYSA-N
XLogP3.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.86
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 ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate (CID 3684395) is ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccco1.
What is the InChIKey of ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is OPOBGRPLCPTBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-24-20(23)18-14(3)21(15-9-7-13(2)8-10-15)19(22)17(18)12-16-6-5-11-25-16/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).