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

C21H13ClN3O4- — CID 6104166

IUPAC3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/p-1/b18-12+
InChIKeyNWGYQTVHIXHPJH-LDADJPATSA-M
MW406.81 g/mol
LogP2.59
Rot. Bonds4

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

3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 6104166) has the molecular formula C21H13ClN3O4- and a molecular weight of 406.81 g/mol. Its IUPAC name is 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID6104166
Molecular FormulaC21H13ClN3O4-
Molecular Weight406.81 g/mol
Exact Mass406.06
IUPAC Name3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/p-1/b18-12+
InChIKeyNWGYQTVHIXHPJH-LDADJPATSA-M
XLogP2.59
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 52.59
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-(4-chlorophenyl)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 3937131
3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 7046121
(5E)-3-(3-chlorophenyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126070692
3-[2-[(E)-[1-(3-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 155532329
(5E)-3-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126249348
3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126199079
3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126112172
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
4-[[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
CID 900674
3-[2-[(Z)-[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126098399
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 6959041

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (CID 6104166) is 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is O=C([O-])c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is NWGYQTVHIXHPJH-LDADJPATSA-M. The full InChI is InChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/p-1/b18-12+.
What are the key properties of 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 406.81 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 6104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).