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

C24H24BrNO3 — CID 3997089

IUPACmethyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C24H24BrNO3/c1-4-5-6-17-9-13-20(14-10-17)26-16(2)22(24(28)29-3)21(23(26)27)15-18-7-11-19(25)12-8-18/h7-15H,4-6H2,1-3H3
InChIKeyXKZLYDOBZLDPHR-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.67
Rot. Bonds6

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

methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3997089) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3997089
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Namemethyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C24H24BrNO3/c1-4-5-6-17-9-13-20(14-10-17)26-16(2)22(24(28)29-3)21(23(26)27)15-18-7-11-19(25)12-8-18/h7-15H,4-6H2,1-3H3
InChIKeyXKZLYDOBZLDPHR-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.67
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)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3944301
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 3997089) is methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCCCc1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is XKZLYDOBZLDPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-4-5-6-17-9-13-20(14-10-17)26-16(2)22(24(28)29-3)21(23(26)27)15-18-7-11-19(25)12-8-18/h7-15H,4-6H2,1-3H3.
What are the key properties of methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 454.36 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3997089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).