4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile

C26H20Cl2N6O3 — CID 69373305

About 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile (PubChem CID 69373305) has the molecular formula C26H20Cl2N6O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile
• PubChem CID: 69373305
• Molecular Formula: C26H20Cl2N6O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.10
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3c2ccc2c(OC)c(OCCn4ccnn4)ccc23)c(Cl)cc1Cl
• InChI: InChI=1S/C26H20Cl2N6O3/c1-35-23-12-21(19(27)11-20(23)28)32-24-15(13-29)14-30-25-16-5-6-22(37-10-9-34-8-7-31-33-34)26(36-2)17(16)3-4-18(24)25/h3-8,11-12,14H,9-10H2,1-2H3,(H,30,32)
• InChIKey: KDQFVBKUURYGQI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 107.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile (CID 69373305) is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3c2ccc2c(OC)c(OCCn4ccnn4)ccc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile?

The InChIKey is KDQFVBKUURYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O3/c1-35-23-12-21(19(27)11-20(23)28)32-24-15(13-29)14-30-25-16-5-6-22(37-10-9-34-8-7-31-33-34)26(36-2)17(16)3-4-18(24)25/h3-8,11-12,14H,9-10H2,1-2H3,(H,30,32).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile has a molecular weight of 535.39 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(triazol-1-yl)ethoxy]benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 69373305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).