2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C21H18FNO4 — CID 5349093

IUPAC2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+
InChIKeyXTWUBXXMEAJWMR-IZZDOVSWSA-N
MW367.38 g/mol
LogP2.80
Rot. Bonds6

About 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 5349093) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID5349093
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+
InChIKeyXTWUBXXMEAJWMR-IZZDOVSWSA-N
XLogP2.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 5349093) is 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is XTWUBXXMEAJWMR-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18FNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+.
What are the key properties of 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 367.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 5349093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).