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

C21H21NO4 — CID 1320368

IUPACmethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-15-7-9-16(10-8-15)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-26-17/h5-12H,4,13H2,1-3H3/b18-12-
InChIKeyDNCFEKIZMYJJAW-PDGQHHTCSA-N
MW351.40 g/mol
LogP3.71
Rot. Bonds5

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

methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1320368) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1320368
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-15-7-9-16(10-8-15)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-26-17/h5-12H,4,13H2,1-3H3/b18-12-
InChIKeyDNCFEKIZMYJJAW-PDGQHHTCSA-N
XLogP3.71
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.71
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 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1284930
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
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
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2111395
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 1320368) is methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is DNCFEKIZMYJJAW-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-15-7-9-16(10-8-15)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-26-17/h5-12H,4,13H2,1-3H3/b18-12-.
What are the key properties of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1320368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).