methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C20H19NO4 — CID 804552

IUPACmethyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C20H19NO4/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyJMCXIJDCMYOJES-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 804552) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID804552
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C20H19NO4/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyJMCXIJDCMYOJES-UHFFFAOYSA-N
XLogP3.19
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.19
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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Related Compounds

methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
ethyl 1-benzyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 69173075
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3944301
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 34363735
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 25094748
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1331575
ethyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 804552) is methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1ccco1.
What is the InChIKey of methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is JMCXIJDCMYOJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 804552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).