methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

C20H15FN2O5 — CID 2270389

IUPACmethyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15FN2O5/c1-12-18(20(25)28-2)17(11-13-3-7-16(8-4-13)23(26)27)19(24)22(12)15-9-5-14(21)6-10-15/h3-11H,1-2H3/b17-11-
InChIKeyRHNCHLDEYVDGHB-BOPFTXTBSA-N
MW382.35 g/mol
LogP3.61
Rot. Bonds4

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

methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 2270389) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID2270389
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Namemethyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15FN2O5/c1-12-18(20(25)28-2)17(11-13-3-7-16(8-4-13)23(26)27)19(24)22(12)15-9-5-14(21)6-10-15/h3-11H,1-2H3/b17-11-
InChIKeyRHNCHLDEYVDGHB-BOPFTXTBSA-N
XLogP3.61
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.61
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1001590
methyl 1-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 2270389) is methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is RHNCHLDEYVDGHB-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-12-18(20(25)28-2)17(11-13-3-7-16(8-4-13)23(26)27)19(24)22(12)15-9-5-14(21)6-10-15/h3-11H,1-2H3/b17-11-.
What are the key properties of methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2270389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).