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

C23H22FNO4 — CID 1142017

IUPACethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C23H22FNO4/c1-4-28-18-12-10-17(11-13-18)25-15(3)21(23(27)29-5-2)19(22(25)26)14-16-8-6-7-9-20(16)24/h6-14H,4-5H2,1-3H3
InChIKeyBJVSXYHQEFCWTP-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.49
Rot. Bonds6

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

ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1142017) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1142017
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Nameethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C23H22FNO4/c1-4-28-18-12-10-17(11-13-18)25-15(3)21(23(27)29-5-2)19(22(25)26)14-16-8-6-7-9-20(16)24/h6-14H,4-5H2,1-3H3
InChIKeyBJVSXYHQEFCWTP-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.49
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

ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4315660
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 39358441
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21369859
ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6117212
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 1142017) is ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1F.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is BJVSXYHQEFCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-4-28-18-12-10-17(11-13-18)25-15(3)21(23(27)29-5-2)19(22(25)26)14-16-8-6-7-9-20(16)24/h6-14H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1142017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).