2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide

C28H24ClN3O2 — CID 90666836

IUPAC2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide
SMILESCNC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NC
InChIInChI=1S/C28H24ClN3O2/c1-30-27(33)24(28(34)31-2)17-21-18-25(19-9-5-3-6-10-19)32(23-15-13-22(29)14-16-23)26(21)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,30,33)(H,31,34)
InChIKeyIPYGYLYNQIFDNU-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.34
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide

2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide (PubChem CID 90666836) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide
PubChem CID90666836
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC Name2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide
SMILESCNC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NC
InChIInChI=1S/C28H24ClN3O2/c1-30-27(33)24(28(34)31-2)17-21-18-25(19-9-5-3-6-10-19)32(23-15-13-22(29)14-16-23)26(21)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,30,33)(H,31,34)
InChIKeyIPYGYLYNQIFDNU-UHFFFAOYSA-N
XLogP5.34
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide (CID 90666836) is 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide is CNC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NC.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide?
The InChIKey is IPYGYLYNQIFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-30-27(33)24(28(34)31-2)17-21-18-25(19-9-5-3-6-10-19)32(23-15-13-22(29)14-16-23)26(21)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide?
2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide has a molecular weight of 469.97 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-N,N'-dimethylpropanediamide is sourced from PubChem (CID 90666836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).