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

C15H11FINO4 — CID 510815

IUPAC4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(I)cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H11FINO4/c16-10-3-1-9(2-4-10)7-18-8-11(17)5-12(18)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22)
InChIKeyVDJSPLGSMYAWAM-UHFFFAOYSA-N
MW415.16 g/mol
LogP2.51
Rot. Bonds6

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

4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 510815) has the molecular formula C15H11FINO4 and a molecular weight of 415.16 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID510815
Molecular FormulaC15H11FINO4
Molecular Weight415.16 g/mol
Exact Mass414.97
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(I)cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H11FINO4/c16-10-3-1-9(2-4-10)7-18-8-11(17)5-12(18)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22)
InChIKeyVDJSPLGSMYAWAM-UHFFFAOYSA-N
XLogP2.51
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.16
LogP ≤ 52.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
CID 20696859
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione
CID 159661193
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
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
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid (CID 510815) is 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cc(I)cn1Cc1ccc(F)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is VDJSPLGSMYAWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FINO4/c16-10-3-1-9(2-4-10)7-18-8-11(17)5-12(18)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 415.16 g/mol, XLogP of 2.51, 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-iodopyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).