3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one

C27H18BrNO3 — CID 3123641

IUPAC3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Br)cc3)o2)C=C(c2ccccc2)N1c1cccc(O)c1
InChIInChI=1S/C27H18BrNO3/c28-21-11-9-19(10-12-21)26-14-13-24(32-26)15-20-16-25(18-5-2-1-3-6-18)29(27(20)31)22-7-4-8-23(30)17-22/h1-17,30H
InChIKeyJZZVALUDUBDRKK-UHFFFAOYSA-N
MW484.35 g/mol
LogP6.89
Rot. Bonds4

About 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one

3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one (PubChem CID 3123641) has the molecular formula C27H18BrNO3 and a molecular weight of 484.35 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
PubChem CID3123641
Molecular FormulaC27H18BrNO3
Molecular Weight484.35 g/mol
Exact Mass483.05
IUPAC Name3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Br)cc3)o2)C=C(c2ccccc2)N1c1cccc(O)c1
InChIInChI=1S/C27H18BrNO3/c28-21-11-9-19(10-12-21)26-14-13-24(32-26)15-20-16-25(18-5-2-1-3-6-18)29(27(20)31)22-7-4-8-23(30)17-22/h1-17,30H
InChIKeyJZZVALUDUBDRKK-UHFFFAOYSA-N
XLogP6.89
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 56.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one (CID 3123641) is 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one is O=C1C(=Cc2ccc(-c3ccc(Br)cc3)o2)C=C(c2ccccc2)N1c1cccc(O)c1.
What is the InChIKey of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one?
The InChIKey is JZZVALUDUBDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO3/c28-21-11-9-19(10-12-21)26-14-13-24(32-26)15-20-16-25(18-5-2-1-3-6-18)29(27(20)31)22-7-4-8-23(30)17-22/h1-17,30H.
What are the key properties of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one?
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one has a molecular weight of 484.35 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 3123641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).