3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate

C22H15FN3O4- — CID 7046121

IUPAC3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/p-1/b19-12-
InChIKeyKGNMPMDKCLEBKG-UNOMPAQXSA-M
MW404.38 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate

3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 7046121) has the molecular formula C22H15FN3O4- and a molecular weight of 404.38 g/mol. Its IUPAC name is 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID7046121
Molecular FormulaC22H15FN3O4-
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/p-1/b19-12-
InChIKeyKGNMPMDKCLEBKG-UNOMPAQXSA-M
XLogP2.07
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(Z)-[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126098399
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 6104166
3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 21233830
3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126199079
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126077666
(5E)-3-propyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126228553
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
methyl 4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6377358
3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 2927735
(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126016951
3-[2-[(E)-[1-(3-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 155532329
3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 3398817

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (CID 7046121) is 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is O=C([O-])c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is KGNMPMDKCLEBKG-UNOMPAQXSA-M. The full InChI is InChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/p-1/b19-12-.
What are the key properties of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 404.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 7046121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).