4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid

C15H12FNO4 — CID 18363403

IUPAC4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2F)c[nH]1
InChIInChI=1S/C15H12FNO4/c16-11-4-2-1-3-10(11)5-9-6-12(17-8-9)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyWSFSMRZSFRVTKZ-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.97
Rot. Bonds6

About 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid

4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 18363403) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID18363403
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2F)c[nH]1
InChIInChI=1S/C15H12FNO4/c16-11-4-2-1-3-10(11)5-9-6-12(17-8-9)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyWSFSMRZSFRVTKZ-UHFFFAOYSA-N
XLogP1.97
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69140701
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
4-[(2-fluorophenyl)methyl]-1H-pyrazole;hydrochloride
CID 167516371
4-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid
CID 11845294
N-[(2-fluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35300489
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69141444
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid (CID 18363403) is 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2F)c[nH]1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is WSFSMRZSFRVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-4-2-1-3-10(11)5-9-6-12(17-8-9)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21).
What are the key properties of 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 289.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).