4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

C16H14FNO4 — CID 71120429

IUPAC4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(c1ccc(F)cc1)n1cccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10(11-4-6-12(17)7-5-11)18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-10,19H,1H3,(H,21,22)
InChIKeyCYHCPJQLEAFTPI-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.79
Rot. Bonds5

About 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 71120429) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID71120429
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(c1ccc(F)cc1)n1cccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10(11-4-6-12(17)7-5-11)18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-10,19H,1H3,(H,21,22)
InChIKeyCYHCPJQLEAFTPI-UHFFFAOYSA-N
XLogP2.79
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.79
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'}

Analyze 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 45094938
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120428
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
CID 118230742
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123902718
3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
CID 162174557
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
CID 40800229
2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone
CID 45081000

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 71120429) is 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is CC(c1ccc(F)cc1)n1cccc1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CYHCPJQLEAFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-10(11-4-6-12(17)7-5-11)18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-10,19H,1H3,(H,21,22).
What are the key properties of 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 303.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 71120429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).