5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C31H30N2O5 — CID 126072002

About 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126072002) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126072002
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCCC
• InChI: InChI=1S/C31H30N2O5/c1-4-13-23-19-22(21-27(37-6-3)28(23)38-18-5-2)20-26-29(34)32(24-14-9-7-10-15-24)31(36)33(30(26)35)25-16-11-8-12-17-25/h4,7-12,14-17,19-21H,1,5-6,13,18H2,2-3H3
• InChIKey: IDJQPZZMYSVWSK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126072002) is 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCCC.

What is the InChIKey of 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is IDJQPZZMYSVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-4-13-23-19-22(21-27(37-6-3)28(23)38-18-5-2)20-26-29(34)32(24-14-9-7-10-15-24)31(36)33(30(26)35)25-16-11-8-12-17-25/h4,7-12,14-17,19-21H,1,5-6,13,18H2,2-3H3.

What are the key properties of 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 510.59 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126072002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).