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

C15H12FNO4 — CID 69138994

IUPAC4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1[nH]ccc1Cc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-9(2-4-11)7-10-5-6-17-14(10)12(18)8-13(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21)
InChIKeyFOUNCFOIWNPZKU-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.30
Rot. Bonds5

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

4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69138994) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69138994
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1[nH]ccc1Cc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-9(2-4-11)7-10-5-6-17-14(10)12(18)8-13(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21)
InChIKeyFOUNCFOIWNPZKU-UHFFFAOYSA-N
XLogP2.30
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69138994) is 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1[nH]ccc1Cc1ccc(F)cc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FOUNCFOIWNPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-3-1-9(2-4-11)7-10-5-6-17-14(10)12(18)8-13(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21).
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).