3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C32H26BrNO4 — CID 124539354

IUPAC3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C32H26BrNO4/c33-25-14-16-26(17-15-25)34-28(22-10-4-1-5-11-22)21-24(29(34)23-12-6-2-7-13-23)20-27-30(35)37-32(38-31(27)36)18-8-3-9-19-32/h1-2,4-7,10-17,20-21H,3,8-9,18-19H2
InChIKeyCOCSKZCEVJSNDR-UHFFFAOYSA-N
MW568.47 g/mol
LogP7.72
Rot. Bonds4

About 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 124539354) has the molecular formula C32H26BrNO4 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID124539354
Molecular FormulaC32H26BrNO4
Molecular Weight568.47 g/mol
Exact Mass567.10
IUPAC Name3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C32H26BrNO4/c33-25-14-16-26(17-15-25)34-28(22-10-4-1-5-11-22)21-24(29(34)23-12-6-2-7-13-23)20-27-30(35)37-32(38-31(27)36)18-8-3-9-19-32/h1-2,4-7,10-17,20-21H,3,8-9,18-19H2
InChIKeyCOCSKZCEVJSNDR-UHFFFAOYSA-N
XLogP7.72
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 124539354) is 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is COCSKZCEVJSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrNO4/c33-25-14-16-26(17-15-25)34-28(22-10-4-1-5-11-22)21-24(29(34)23-12-6-2-7-13-23)20-27-30(35)37-32(38-31(27)36)18-8-3-9-19-32/h1-2,4-7,10-17,20-21H,3,8-9,18-19H2.
What are the key properties of 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 568.47 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 124539354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).