methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C24H24FNO5 — CID 1331575

IUPACmethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C24H24FNO5/c1-15-22(24(28)31-4)18(14-17-7-5-6-8-19(17)25)23(27)26(15)12-11-16-9-10-20(29-2)21(13-16)30-3/h5-10,13-14H,11-12H2,1-4H3
InChIKeyJLGXUSJKKAVDML-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.76
Rot. Bonds7

About methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1331575) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1331575
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C24H24FNO5/c1-15-22(24(28)31-4)18(14-17-7-5-6-8-19(17)25)23(27)26(15)12-11-16-9-10-20(29-2)21(13-16)30-3/h5-10,13-14H,11-12H2,1-4H3
InChIKeyJLGXUSJKKAVDML-UHFFFAOYSA-N
XLogP3.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126071651
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1001569
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2270378
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063648
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024560
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129325
methyl 4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3559998
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 1331575) is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1ccccc1F.
What is the InChIKey of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is JLGXUSJKKAVDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-15-22(24(28)31-4)18(14-17-7-5-6-8-19(17)25)23(27)26(15)12-11-16-9-10-20(29-2)21(13-16)30-3/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).