4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid

C16H14FNO4 — CID 18363507

IUPAC4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCn1cc(C(=O)CC(=O)C(=O)O)cc1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-18-9-11(14(19)8-15(20)16(21)22)7-13(18)6-10-2-4-12(17)5-3-10/h2-5,7,9H,6,8H2,1H3,(H,21,22)
InChIKeyVHSQVBGVRFHNSX-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.98
Rot. Bonds6

About 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid

4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 18363507) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID18363507
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCn1cc(C(=O)CC(=O)C(=O)O)cc1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-18-9-11(14(19)8-15(20)16(21)22)7-13(18)6-10-2-4-12(17)5-3-10/h2-5,7,9H,6,8H2,1H3,(H,21,22)
InChIKeyVHSQVBGVRFHNSX-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
CID 510815
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91110086
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid (CID 18363507) is 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid is Cn1cc(C(=O)CC(=O)C(=O)O)cc1Cc1ccc(F)cc1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is VHSQVBGVRFHNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-18-9-11(14(19)8-15(20)16(21)22)7-13(18)6-10-2-4-12(17)5-3-10/h2-5,7,9H,6,8H2,1H3,(H,21,22).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 303.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).