5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid

C25H20ClN3O5 — CID 3597856

IUPAC5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
SMILESCc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H20ClN3O5/c1-14-10-17(15(2)29(14)18-8-9-21(26)19(12-18)24(32)33)11-20-22(30)27-25(34)28(23(20)31)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,32,33)(H,27,30,34)
InChIKeySFRAROVBRVKZJH-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.11
Rot. Bonds5

About 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid

5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid (PubChem CID 3597856) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
PubChem CID3597856
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
SMILESCc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H20ClN3O5/c1-14-10-17(15(2)29(14)18-8-9-21(26)19(12-18)24(32)33)11-20-22(30)27-25(34)28(23(20)31)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,32,33)(H,27,30,34)
InChIKeySFRAROVBRVKZJH-UHFFFAOYSA-N
XLogP4.11
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 1006510
1-benzyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1400158
(5E)-1-benzyl-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126156167
(5E)-1-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6270491
(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300967
2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126256459
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
(5Z)-1-benzyl-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6514803
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 1399560
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 2291421
2-chloro-5-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 5237106
2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126201197

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid (CID 3597856) is 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid is Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid?
The InChIKey is SFRAROVBRVKZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-14-10-17(15(2)29(14)18-8-9-21(26)19(12-18)24(32)33)11-20-22(30)27-25(34)28(23(20)31)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,32,33)(H,27,30,34).
What are the key properties of 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid?
5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid has a molecular weight of 477.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 3597856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).