methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C22H21FN2O3 — CID 1001590

IUPACmethyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21FN2O3/c1-14-20(22(27)28-4)19(13-15-5-9-17(10-6-15)24(2)3)21(26)25(14)18-11-7-16(23)8-12-18/h5-13H,1-4H3
InChIKeyJNQIBYMAVCCBHB-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.77
Rot. Bonds4

About methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1001590) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1001590
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21FN2O3/c1-14-20(22(27)28-4)19(13-15-5-9-17(10-6-15)24(2)3)21(26)25(14)18-11-7-16(23)8-12-18/h5-13H,1-4H3
InChIKeyJNQIBYMAVCCBHB-UHFFFAOYSA-N
XLogP3.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl 4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126030395
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126002629
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 1001590) is methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is JNQIBYMAVCCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-14-20(22(27)28-4)19(13-15-5-9-17(10-6-15)24(2)3)21(26)25(14)18-11-7-16(23)8-12-18/h5-13H,1-4H3.
What are the key properties of methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1001590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).