methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C26H28N2O3 — CID 3294186

IUPACmethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H28N2O3/c1-19-24(26(30)31-4)23(12-8-11-21-13-15-22(16-14-21)27(2)3)25(29)28(19)18-17-20-9-6-5-7-10-20/h5-16H,17-18H2,1-4H3
InChIKeyFHNZMJZCGJTZER-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.22
Rot. Bonds7

About methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 3294186) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID3294186
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Namemethyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H28N2O3/c1-19-24(26(30)31-4)23(12-8-11-21-13-15-22(16-14-21)27(2)3)25(29)28(19)18-17-20-9-6-5-7-10-20/h5-16H,17-18H2,1-4H3
InChIKeyFHNZMJZCGJTZER-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.22
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'}

Analyze methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
ethyl (4Z)-2-methyl-5-oxo-1-(2-phenylethyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 21373547
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
CID 122182261
ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1001590

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 3294186) is methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is FHNZMJZCGJTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-19-24(26(30)31-4)23(12-8-11-21-13-15-22(16-14-21)27(2)3)25(29)28(19)18-17-20-9-6-5-7-10-20/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 3294186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).