4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid

C21H17NO4 — CID 75115104

IUPAC4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17NO4/c23-19(13-20(24)21(25)26)18-7-4-12-22(18)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13,23H,14H2,(H,25,26)
InChIKeyUEZPPJJTUWCRCE-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.76
Rot. Bonds6

About 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid

4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid (PubChem CID 75115104) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid
PubChem CID75115104
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17NO4/c23-19(13-20(24)21(25)26)18-7-4-12-22(18)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13,23H,14H2,(H,25,26)
InChIKeyUEZPPJJTUWCRCE-UHFFFAOYSA-N
XLogP3.76
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
CID 45481559
(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 5742696
(Z)-4-(1-benzylindol-2-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 5743057
(Z)-4-(1-benzylindol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 5743063
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11695776
(Z)-4-(1-benzylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 44404026
(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 45481567
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 118733594
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 118733595
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 118733596
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 118733601
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 118733604

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid?
The IUPAC name of 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid (CID 75115104) is 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid.
What is the SMILES notation for 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid?
The canonical SMILES for 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid is O=C(O)C(=O)C=C(O)c1cccn1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid?
The InChIKey is UEZPPJJTUWCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-19(13-20(24)21(25)26)18-7-4-12-22(18)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13,23H,14H2,(H,25,26).
What are the key properties of 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid?
4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid is sourced from PubChem (CID 75115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).