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

C24H18BrNO3 — CID 3968674

IUPACmethyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1cccc(Br)c1
InChIInChI=1S/C24H18BrNO3/c1-15-22(24(28)29-2)20(14-16-7-5-10-18(25)13-16)23(27)26(15)21-12-6-9-17-8-3-4-11-19(17)21/h3-14H,1-2H3
InChIKeyIZFRPPGBNWPJTK-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.48
Rot. Bonds3

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

methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate (PubChem CID 3968674) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
PubChem CID3968674
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Namemethyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1cccc(Br)c1
InChIInChI=1S/C24H18BrNO3/c1-15-22(24(28)29-2)20(14-16-7-5-10-18(25)13-16)23(27)26(15)21-12-6-9-17-8-3-4-11-19(17)21/h3-14H,1-2H3
InChIKeyIZFRPPGBNWPJTK-UHFFFAOYSA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.48
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)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6048257
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126375003
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 4277328
methyl (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6056325
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)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate (CID 3968674) is methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1cccc(Br)c1.
What is the InChIKey of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
The InChIKey is IZFRPPGBNWPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c1-15-22(24(28)29-2)20(14-16-7-5-10-18(25)13-16)23(27)26(15)21-12-6-9-17-8-3-4-11-19(17)21/h3-14H,1-2H3.
What are the key properties of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate?
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate has a molecular weight of 448.32 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3968674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).