4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid

C25H23Cl4N3O7 — CID 169323880

About 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid

4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid (PubChem CID 169323880) has the molecular formula C25H23Cl4N3O7 and a molecular weight of 619.29 g/mol. Its IUPAC name is 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid
• PubChem CID: 169323880
• Molecular Formula: C25H23Cl4N3O7
• Molecular Weight: 619.29 g/mol
• Exact Mass: 617.03
• IUPAC Name: 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid
• SMILES: O=C(O)CCc1cc(Cl)c(OCCCOCCOc2c(Cl)cc(Nc3ccnnc3C(=O)O)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C25H23Cl4N3O7/c26-16-10-14(2-3-21(33)34)11-17(27)23(16)38-7-1-6-37-8-9-39-24-18(28)12-15(13-19(24)29)31-20-4-5-30-32-22(20)25(35)36/h4-5,10-13H,1-3,6-9H2,(H,30,31)(H,33,34)(H,35,36)
• InChIKey: URENGHQIZQKMMA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 140.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.29
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid?

The IUPAC name of 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid (CID 169323880) is 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid?

The canonical SMILES for 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid is O=C(O)CCc1cc(Cl)c(OCCCOCCOc2c(Cl)cc(Nc3ccnnc3C(=O)O)cc2Cl)c(Cl)c1.

What is the InChIKey of 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid?

The InChIKey is URENGHQIZQKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl4N3O7/c26-16-10-14(2-3-21(33)34)11-17(27)23(16)38-7-1-6-37-8-9-39-24-18(28)12-15(13-19(24)29)31-20-4-5-30-32-22(20)25(35)36/h4-5,10-13H,1-3,6-9H2,(H,30,31)(H,33,34)(H,35,36).

What are the key properties of 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid?

4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid has a molecular weight of 619.29 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 169323880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).