methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate

C17H18BrNO4 — CID 5442787

IUPACmethyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(C(=O)OC)=C1C
InChIInChI=1S/C17H18BrNO4/c1-5-19-10(2)15(17(21)23-4)13(16(19)20)9-11-8-12(18)6-7-14(11)22-3/h6-9H,5H2,1-4H3/b13-9-
InChIKeyRDPBZVBDCJBCET-LCYFTJDESA-N
MW380.24 g/mol
LogP3.15
Rot. Bonds4

About methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 5442787) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID5442787
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Namemethyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(C(=O)OC)=C1C
InChIInChI=1S/C17H18BrNO4/c1-5-19-10(2)15(17(21)23-4)13(16(19)20)9-11-8-12(18)6-7-14(11)22-3/h6-9H,5H2,1-4H3/b13-9-
InChIKeyRDPBZVBDCJBCET-LCYFTJDESA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.15
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

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 2583351
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 21369790
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 869302
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1331575
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 4014473
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 5442787) is methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate is CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RDPBZVBDCJBCET-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-5-19-10(2)15(17(21)23-4)13(16(19)20)9-11-8-12(18)6-7-14(11)22-3/h6-9H,5H2,1-4H3/b13-9-.
What are the key properties of methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5442787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).