methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

C22H21NO3 — CID 715874

IUPACmethyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-15-9-11-17(12-10-15)13-19-20(22(25)26-3)16(2)23(21(19)24)14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3/b19-13-
InChIKeyLCNXKLRAJFNVJZ-UYRXBGFRSA-N
MW347.41 g/mol
LogP3.87
Rot. Bonds4

About methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 715874) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID715874
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namemethyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C22H21NO3/c1-15-9-11-17(12-10-15)13-19-20(22(25)26-3)16(2)23(21(19)24)14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3/b19-13-
InChIKeyLCNXKLRAJFNVJZ-UYRXBGFRSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2111395
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5294171
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1320368
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 126061374
methyl (4E)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1311356

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 715874) is methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(C)cc1.
What is the InChIKey of methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is LCNXKLRAJFNVJZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-9-11-17(12-10-15)13-19-20(22(25)26-3)16(2)23(21(19)24)14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3/b19-13-.
What are the key properties of methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).