4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid

C22H17ClFNO4 — CID 20696845

IUPAC4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17ClFNO4/c23-16-5-1-14(2-6-16)11-18-9-10-19(20(26)12-21(27)22(28)29)25(18)13-15-3-7-17(24)8-4-15/h1-10H,11-13H2,(H,28,29)
InChIKeyMDADYIUBZZJCAY-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.15
Rot. Bonds8

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

4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 20696845) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID20696845
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17ClFNO4/c23-16-5-1-14(2-6-16)11-18-9-10-19(20(26)12-21(27)22(28)29)25(18)13-15-3-7-17(24)8-4-15/h1-10H,11-13H2,(H,28,29)
InChIKeyMDADYIUBZZJCAY-UHFFFAOYSA-N
XLogP4.15
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.15
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
methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
CID 100793579
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-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
[5-benzyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methanol
CID 100793325
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
5-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-2-carbohydrazide
CID 100792617
ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate
CID 20696851
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid (CID 20696845) is 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)cc2)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is MDADYIUBZZJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c23-16-5-1-14(2-6-16)11-18-9-10-19(20(26)12-21(27)22(28)29)25(18)13-15-3-7-17(24)8-4-15/h1-10H,11-13H2,(H,28,29).
What are the key properties of 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 413.83 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 20696845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).