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

C30H22N2O5 — CID 165390975

IUPAC4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
SMILESNC(=O)c1cccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)o2)c1
InChIInChI=1S/C30H22N2O5/c31-28(33)23-8-4-7-22(15-23)27-14-13-25(37-27)16-24-17-26(20-5-2-1-3-6-20)32(29(24)34)18-19-9-11-21(12-10-19)30(35)36/h1-17H,18H2,(H2,31,33)(H,35,36)/b24-16+
InChIKeyIMWPWOISTVDDEK-LFVJCYFKSA-N
MW490.52 g/mol
LogP5.21
Rot. Bonds7

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

4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid (PubChem CID 165390975) has the molecular formula C30H22N2O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
PubChem CID165390975
Molecular FormulaC30H22N2O5
Molecular Weight490.52 g/mol
Exact Mass490.15
IUPAC Name4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
SMILESNC(=O)c1cccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)o2)c1
InChIInChI=1S/C30H22N2O5/c31-28(33)23-8-4-7-22(15-23)27-14-13-25(37-27)16-24-17-26(20-5-2-1-3-6-20)32(29(24)34)18-19-9-11-21(12-10-19)30(35)36/h1-17H,18H2,(H2,31,33)(H,35,36)/b24-16+
InChIKeyIMWPWOISTVDDEK-LFVJCYFKSA-N
XLogP5.21
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
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-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid (CID 165390975) is 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid is NC(=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-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
The InChIKey is IMWPWOISTVDDEK-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H22N2O5/c31-28(33)23-8-4-7-22(15-23)27-14-13-25(37-27)16-24-17-26(20-5-2-1-3-6-20)32(29(24)34)18-19-9-11-21(12-10-19)30(35)36/h1-17H,18H2,(H2,31,33)(H,35,36)/b24-16+.
What are the key properties of 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid?
4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid has a molecular weight of 490.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-3-[[5-(3-carbamoylphenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 165390975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).