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

C17H17NO4 — CID 45481559

IUPAC(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccn1CCCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15(12-16(20)17(21)22)14-9-5-11-18(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,21,22)/b15-12-
InChIKeyYNJSDLDKZFKGKG-QINSGFPZSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds7

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

(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid (PubChem CID 45481559) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
PubChem CID45481559
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccn1CCCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15(12-16(20)17(21)22)14-9-5-11-18(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,21,22)/b15-12-
InChIKeyYNJSDLDKZFKGKG-QINSGFPZSA-N
XLogP2.67
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid?
The IUPAC name of (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid (CID 45481559) is (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid.
What is the SMILES notation for (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid?
The canonical SMILES for (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccn1CCCc1ccccc1.
What is the InChIKey of (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid?
The InChIKey is YNJSDLDKZFKGKG-QINSGFPZSA-N. The full InChI is InChI=1S/C17H17NO4/c19-15(12-16(20)17(21)22)14-9-5-11-18(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,21,22)/b15-12-.
What are the key properties of (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid?
(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid is sourced from PubChem (CID 45481559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).