2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate

C29H35N3O8 — CID 89220616

About 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate

2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate (PubChem CID 89220616) has the molecular formula C29H35N3O8 and a molecular weight of 553.61 g/mol. Its IUPAC name is 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate
• PubChem CID: 89220616
• Molecular Formula: C29H35N3O8
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate
• SMILES: C=COCOCCCCN1/C(=C\C=C2/C(=O)N(CCCC)C(=O)N(CCOC(=O)C=C)C2=O)Oc2ccccc21
• InChI: InChI=1S/C29H35N3O8/c1-4-7-16-31-27(34)22(28(35)32(29(31)36)18-20-39-26(33)5-2)14-15-25-30(17-10-11-19-38-21-37-6-3)23-12-8-9-13-24(23)40-25/h5-6,8-9,12-15H,2-4,7,10-11,16-21H2,1H3/b22-14+,25-15+
• InChIKey: YOJLIQXWCNHKBT-LPHPLFSASA-N
• XLogP: 3.89
• TPSA: 114.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The IUPAC name of 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate (CID 89220616) is 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate.

What is the SMILES notation for 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The canonical SMILES for 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate is C=COCOCCCCN1/C(=C\C=C2/C(=O)N(CCCC)C(=O)N(CCOC(=O)C=C)C2=O)Oc2ccccc21.

What is the InChIKey of 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The InChIKey is YOJLIQXWCNHKBT-LPHPLFSASA-N. The full InChI is InChI=1S/C29H35N3O8/c1-4-7-16-31-27(34)22(28(35)32(29(31)36)18-20-39-26(33)5-2)14-15-25-30(17-10-11-19-38-21-37-6-3)23-12-8-9-13-24(23)40-25/h5-6,8-9,12-15H,2-4,7,10-11,16-21H2,1H3/b22-14+,25-15+.

What are the key properties of 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate?

2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate has a molecular weight of 553.61 g/mol, XLogP of 3.89, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 89220616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).