ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C25H22Cl2N4O4 — CID 2152340

About ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152340) has the molecular formula C25H22Cl2N4O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2152340
• Molecular Formula: C25H22Cl2N4O4
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.10
• IUPAC Name: ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C25H22Cl2N4O4/c1-3-5-11-31-21-17(24(33)30-12-7-6-8-20(30)28-21)14-18(25(34)35-4-2)22(31)29-23(32)16-13-15(26)9-10-19(16)27/h6-10,12-14H,3-5,11H2,1-2H3/b29-22+
• InChIKey: SDGURHOEPDUQTA-QUPMIFSKSA-N
• XLogP: 4.67
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152340) is ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is SDGURHOEPDUQTA-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4/c1-3-5-11-31-21-17(24(33)30-12-7-6-8-20(30)28-21)14-18(25(34)35-4-2)22(31)29-23(32)16-13-15(26)9-10-19(16)27/h6-10,12-14H,3-5,11H2,1-2H3/b29-22+.

What are the key properties of ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 513.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2152340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).