methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C21H19NO6 — CID 1284930

IUPACmethyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H19NO6/c1-13-18(21(25)27-3)17(19(23)22(13)12-16-5-4-10-28-16)11-14-6-8-15(9-7-14)20(24)26-2/h4-11H,12H2,1-3H3
InChIKeyDJORCROEADVODM-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.94
Rot. Bonds5

About methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1284930) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1284930
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namemethyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H19NO6/c1-13-18(21(25)27-3)17(19(23)22(13)12-16-5-4-10-28-16)11-14-6-8-15(9-7-14)20(24)26-2/h4-11H,12H2,1-3H3
InChIKeyDJORCROEADVODM-UHFFFAOYSA-N
XLogP2.94
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1320368
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2300483
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2111395
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl (4Z)-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1003637
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3566231
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228

Frequently Asked Questions

What is the IUPAC name of methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 1284930) is methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is DJORCROEADVODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-13-18(21(25)27-3)17(19(23)22(13)12-16-5-4-10-28-16)11-14-6-8-15(9-7-14)20(24)26-2/h4-11H,12H2,1-3H3.
What are the key properties of methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).