4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid

C16H14FNO4 — CID 18363461

IUPAC4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1cn(Cc2ccc(F)cc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10-7-18(8-11-2-4-12(17)5-3-11)9-13(10)14(19)6-15(20)16(21)22/h2-5,7,9H,6,8H2,1H3,(H,21,22)
InChIKeyLGPHZYXNKSFMEH-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.21
Rot. Bonds6

About 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid

4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 18363461) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID18363461
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1cn(Cc2ccc(F)cc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10-7-18(8-11-2-4-12(17)5-3-11)9-13(10)14(19)6-15(20)16(21)22/h2-5,7,9H,6,8H2,1H3,(H,21,22)
InChIKeyLGPHZYXNKSFMEH-UHFFFAOYSA-N
XLogP2.21
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
CID 510815
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid (CID 18363461) is 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid is Cc1cn(Cc2ccc(F)cc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is LGPHZYXNKSFMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-10-7-18(8-11-2-4-12(17)5-3-11)9-13(10)14(19)6-15(20)16(21)22/h2-5,7,9H,6,8H2,1H3,(H,21,22).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 303.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).