4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C25H19Cl2N3O5 — CID 126339508

About 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126339508) has the molecular formula C25H19Cl2N3O5 and a molecular weight of 512.35 g/mol. Its IUPAC name is 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126339508
• Molecular Formula: C25H19Cl2N3O5
• Molecular Weight: 512.35 g/mol
• Exact Mass: 511.07
• IUPAC Name: 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)ccc4Cl)c3C)C2=O)cc1Cl
• InChI: InChI=1S/C25H19Cl2N3O5/c1-12-4-6-17(11-20(12)27)30-23(32)18(22(31)28-25(30)35)9-16-8-13(2)29(14(16)3)21-10-15(24(33)34)5-7-19(21)26/h4-11H,1-3H3,(H,33,34)(H,28,31,35)/b18-9-
• InChIKey: GQFIVQRHHHHGLX-NVMNQCDNSA-N
• XLogP: 5.07
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126339508) is 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)ccc4Cl)c3C)C2=O)cc1Cl.

What is the InChIKey of 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is GQFIVQRHHHHGLX-NVMNQCDNSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5/c1-12-4-6-17(11-20(12)27)30-23(32)18(22(31)28-25(30)35)9-16-8-13(2)29(14(16)3)21-10-15(24(33)34)5-7-19(21)26/h4-11H,1-3H3,(H,33,34)(H,28,31,35)/b18-9-.

What are the key properties of 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 512.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126339508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).