4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid

C31H23NO5 — CID 165390961

IUPAC4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)o2)c1
InChIInChI=1S/C31H23NO5/c1-20(33)24-8-5-9-25(16-24)29-15-14-27(37-29)17-26-18-28(22-6-3-2-4-7-22)32(30(26)34)19-21-10-12-23(13-11-21)31(35)36/h2-18H,19H2,1H3,(H,35,36)/b26-17+
InChIKeyFTQPXCIKYURIJC-YZSQISJMSA-N
MW489.53 g/mol
LogP6.31
Rot. Bonds7

About 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid

4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid (PubChem CID 165390961) has the molecular formula C31H23NO5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
PubChem CID165390961
Molecular FormulaC31H23NO5
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)o2)c1
InChIInChI=1S/C31H23NO5/c1-20(33)24-8-5-9-25(16-24)29-15-14-27(37-29)17-26-18-28(22-6-3-2-4-7-22)32(30(26)34)19-21-10-12-23(13-11-21)31(35)36/h2-18H,19H2,1H3,(H,35,36)/b26-17+
InChIKeyFTQPXCIKYURIJC-YZSQISJMSA-N
XLogP6.31
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid (CID 165390961) is 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid is CC(=O)c1cccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)o2)c1.
What is the InChIKey of 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The InChIKey is FTQPXCIKYURIJC-YZSQISJMSA-N. The full InChI is InChI=1S/C31H23NO5/c1-20(33)24-8-5-9-25(16-24)29-15-14-27(37-29)17-26-18-28(22-6-3-2-4-7-22)32(30(26)34)19-21-10-12-23(13-11-21)31(35)36/h2-18H,19H2,1H3,(H,35,36)/b26-17+.
What are the key properties of 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid has a molecular weight of 489.53 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-3-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 165390961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).