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

C18H20FNO3 — CID 126208151

IUPACmethyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20FNO3/c1-4-5-9-20-12(2)16(18(22)23-3)15(17(20)21)11-13-7-6-8-14(19)10-13/h6-8,10-11H,4-5,9H2,1-3H3/b15-11-
InChIKeyRHSYKMPATSGUOQ-PTNGSMBKSA-N
MW317.36 g/mol
LogP3.30
Rot. Bonds5

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

methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126208151) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126208151
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20FNO3/c1-4-5-9-20-12(2)16(18(22)23-3)15(17(20)21)11-13-7-6-8-14(19)10-13/h6-8,10-11H,4-5,9H2,1-3H3/b15-11-
InChIKeyRHSYKMPATSGUOQ-PTNGSMBKSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.30
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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Related Compounds

methyl (4Z)-1-(3-methoxypropyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2257353
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
CID 5427165
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067008
methyl 4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126208151) is methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCCCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RHSYKMPATSGUOQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-4-5-9-20-12(2)16(18(22)23-3)15(17(20)21)11-13-7-6-8-14(19)10-13/h6-8,10-11H,4-5,9H2,1-3H3/b15-11-.
What are the key properties of methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126208151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).