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

C21H21NO5 — CID 4684363

IUPACethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C21H21NO5/c1-4-25-16-10-8-15(9-11-16)22-14(3)19(21(24)26-5-2)18(20(22)23)13-17-7-6-12-27-17/h6-13H,4-5H2,1-3H3
InChIKeyKJCRZHOBFITEAG-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.95
Rot. Bonds6

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

ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4684363) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4684363
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C21H21NO5/c1-4-25-16-10-8-15(9-11-16)22-14(3)19(21(24)26-5-2)18(20(22)23)13-17-7-6-12-27-17/h6-13H,4-5H2,1-3H3
InChIKeyKJCRZHOBFITEAG-UHFFFAOYSA-N
XLogP3.95
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129
ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4315660
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3944301
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 25094748
ethyl 1-benzyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 69173075
ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6117212
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028186
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (CID 4684363) is ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccco1.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KJCRZHOBFITEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-25-16-10-8-15(9-11-16)22-14(3)19(21(24)26-5-2)18(20(22)23)13-17-7-6-12-27-17/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).