methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C20H14Cl2FNO3 — CID 985180

IUPACmethyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2FNO3/c1-11-18(20(26)27-2)13(10-12-14(21)6-5-7-15(12)22)19(25)24(11)17-9-4-3-8-16(17)23/h3-10H,1-2H3
InChIKeyTZPSYOPGIAPSAG-UHFFFAOYSA-N
MW406.24 g/mol
LogP5.01
Rot. Bonds3

About methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 985180) has the molecular formula C20H14Cl2FNO3 and a molecular weight of 406.24 g/mol. Its IUPAC name is methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID985180
Molecular FormulaC20H14Cl2FNO3
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Namemethyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2FNO3/c1-11-18(20(26)27-2)13(10-12-14(21)6-5-7-15(12)22)19(25)24(11)17-9-4-3-8-16(17)23/h3-10H,1-2H3
InChIKeyTZPSYOPGIAPSAG-UHFFFAOYSA-N
XLogP5.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.24
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 985180) is methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is TZPSYOPGIAPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FNO3/c1-11-18(20(26)27-2)13(10-12-14(21)6-5-7-15(12)22)19(25)24(11)17-9-4-3-8-16(17)23/h3-10H,1-2H3.
What are the key properties of methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 406.24 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 985180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).