3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C22H14ClN3O5 — CID 126112172

IUPAC3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H14ClN3O5/c23-14-5-2-7-17(11-14)26-20(28)18(19(27)24-22(26)31)12-16-8-3-9-25(16)15-6-1-4-13(10-15)21(29)30/h1-12H,(H,29,30)(H,24,27,31)/b18-12+
InChIKeyLHSDJGXKMLPDPC-LDADJPATSA-N
MW435.82 g/mol
LogP3.50
Rot. Bonds4

About 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126112172) has the molecular formula C22H14ClN3O5 and a molecular weight of 435.82 g/mol. Its IUPAC name is 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126112172
Molecular FormulaC22H14ClN3O5
Molecular Weight435.82 g/mol
Exact Mass435.06
IUPAC Name3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H14ClN3O5/c23-14-5-2-7-17(11-14)26-20(28)18(19(27)24-22(26)31)12-16-8-3-9-25(16)15-6-1-4-13(10-15)21(29)30/h1-12H,(H,29,30)(H,24,27,31)/b18-12+
InChIKeyLHSDJGXKMLPDPC-LDADJPATSA-N
XLogP3.50
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 53.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106268
(5E)-1-(3-chlorophenyl)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21374557
3-[2-[(E)-[1-(3-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 155532329
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5433443
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126072562
3-[5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4290125
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126112172) is 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is LHSDJGXKMLPDPC-LDADJPATSA-N. The full InChI is InChI=1S/C22H14ClN3O5/c23-14-5-2-7-17(11-14)26-20(28)18(19(27)24-22(26)31)12-16-8-3-9-25(16)15-6-1-4-13(10-15)21(29)30/h1-12H,(H,29,30)(H,24,27,31)/b18-12+.
What are the key properties of 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 435.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126112172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).