ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate

C23H20FNO4 — CID 20696851

IUPACethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)14-21(26)20-13-12-19(17-6-4-3-5-7-17)25(20)15-16-8-10-18(24)11-9-16/h3-13H,2,14-15H2,1H3
InChIKeyXTBMGUTWSPQALI-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.05
Rot. Bonds8

About ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate

ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate (PubChem CID 20696851) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate
PubChem CID20696851
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)14-21(26)20-13-12-19(17-6-4-3-5-7-17)25(20)15-16-8-10-18(24)11-9-16/h3-13H,2,14-15H2,1H3
InChIKeyXTBMGUTWSPQALI-UHFFFAOYSA-N
XLogP4.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 3-benzyl-2-oxo-4-phenylimidazole-1-carboxylate
CID 10426272
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
CID 91936272
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
5-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-2-carbohydrazide
CID 100792617
1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
CID 69374181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate (CID 20696851) is ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2)n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate?
The InChIKey is XTBMGUTWSPQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)14-21(26)20-13-12-19(17-6-4-3-5-7-17)25(20)15-16-8-10-18(24)11-9-16/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate?
ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate has a molecular weight of 393.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-fluorophenyl)methyl]-5-phenylpyrrol-2-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 20696851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).