methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate

C19H20BrNO3 — CID 21373604

IUPACmethyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(Br)c1
InChIInChI=1S/C19H20BrNO3/c1-12-17(19(23)24-2)16(11-13-6-5-7-14(20)10-13)18(22)21(12)15-8-3-4-9-15/h5-7,10-11,15H,3-4,8-9H2,1-2H3/b16-11-
InChIKeyFCJHCXWJUZLVQH-WJDWOHSUSA-N
MW390.28 g/mol
LogP4.06
Rot. Bonds3

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

methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21373604) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID21373604
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namemethyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(Br)c1
InChIInChI=1S/C19H20BrNO3/c1-12-17(19(23)24-2)16(11-13-6-5-7-14(20)10-13)18(22)21(12)15-8-3-4-9-15/h5-7,10-11,15H,3-4,8-9H2,1-2H3/b16-11-
InChIKeyFCJHCXWJUZLVQH-WJDWOHSUSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.06
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-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6263492
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373607
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3481921
methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4615634
methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 999664
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 3968674
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
methyl (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 21373604) is methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(Br)c1.
What is the InChIKey of methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is FCJHCXWJUZLVQH-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-12-17(19(23)24-2)16(11-13-6-5-7-14(20)10-13)18(22)21(12)15-8-3-4-9-15/h5-7,10-11,15H,3-4,8-9H2,1-2H3/b16-11-.
What are the key properties of methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).