4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid

C20H17NO3 — CID 23819480

IUPAC4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid
SMILESO=C(O)CCC(=C1C=C(c2ccccc2)NC1=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c22-19(23)12-11-16(14-7-3-1-4-8-14)17-13-18(21-20(17)24)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,24)(H,22,23)
InChIKeyJPLQWOFIAMFERA-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.48
Rot. Bonds5

About 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid

4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid (PubChem CID 23819480) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid
PubChem CID23819480
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid
SMILESO=C(O)CCC(=C1C=C(c2ccccc2)NC1=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c22-19(23)12-11-16(14-7-3-1-4-8-14)17-13-18(21-20(17)24)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,24)(H,22,23)
InChIKeyJPLQWOFIAMFERA-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid
CID 909950
5-phenyl-1H-pyrrole-2,3-dione
CID 13165116
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
4-phenylhex-4-enoic acid
CID 67746450
3-benzoylpyrrole-2,5-dione
CID 154096189
4-phenylpent-4-enoic acid;phosphenous acid
CID 175528610
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
benzoyl iodide;3-phenylpropanoic acid
CID 143765725
(4Z)-4-hydrazinylidene-4-phenylbutanoic acid
CID 5406458
fluorobenzene;4-oxobutanoic acid
CID 88636565
2H-benzotriazole;butanedioic acid
CID 160818009

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid?
The IUPAC name of 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid (CID 23819480) is 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid?
The canonical SMILES for 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid is O=C(O)CCC(=C1C=C(c2ccccc2)NC1=O)c1ccccc1.
What is the InChIKey of 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid?
The InChIKey is JPLQWOFIAMFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c22-19(23)12-11-16(14-7-3-1-4-8-14)17-13-18(21-20(17)24)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,24)(H,22,23).
What are the key properties of 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid?
4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid is sourced from PubChem (CID 23819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).