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

C27H26Cl2N4O5 — CID 98424756

About ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 98424756) has the molecular formula C27H26Cl2N4O5 and a molecular weight of 557.43 g/mol. Its IUPAC name is ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 98424756
• Molecular Formula: C27H26Cl2N4O5
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.13
• IUPAC Name: ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C27H26Cl2N4O5/c1-4-6-12-33-23-18(26(35)32-13-8-7-9-22(32)30-23)15-19(27(36)37-5-2)24(33)31-25(34)16(3)38-21-11-10-17(28)14-20(21)29/h7-11,13-16H,4-6,12H2,1-3H3/b31-24-/t16-/m0/s1
• InChIKey: OEJISVHNLNPQNE-YRFMIVNWSA-N
• XLogP: 4.83
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 98424756) is ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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 OEJISVHNLNPQNE-YRFMIVNWSA-N. The full InChI is InChI=1S/C27H26Cl2N4O5/c1-4-6-12-33-23-18(26(35)32-13-8-7-9-22(32)30-23)15-19(27(36)37-5-2)24(33)31-25(34)16(3)38-21-11-10-17(28)14-20(21)29/h7-11,13-16H,4-6,12H2,1-3H3/b31-24-/t16-/m0/s1.

What are the key properties of ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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 557.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-butyl-6-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]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 98424756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).