(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C31H30FIN2O7 — CID 126193913

About (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126193913) has the molecular formula C31H30FIN2O7 and a molecular weight of 688.49 g/mol. Its IUPAC name is (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126193913
• Molecular Formula: C31H30FIN2O7
• Molecular Weight: 688.49 g/mol
• Exact Mass: 688.11
• IUPAC Name: (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C31H30FIN2O7/c1-4-11-41-25-10-9-19(15-26(25)40-5-2)17-35-30(37)23(29(36)34-31(35)38)13-21-14-24(33)28(27(16-21)39-3)42-18-20-7-6-8-22(32)12-20/h6-10,12-16H,4-5,11,17-18H2,1-3H3,(H,34,36,38)/b23-13+
• InChIKey: AMCVGZBRRFZNMQ-YDZHTSKRSA-N
• XLogP: 5.87
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126193913) is (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1OCC.

What is the InChIKey of (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is AMCVGZBRRFZNMQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C31H30FIN2O7/c1-4-11-41-25-10-9-19(15-26(25)40-5-2)17-35-30(37)23(29(36)34-31(35)38)13-21-14-24(33)28(27(16-21)39-3)42-18-20-7-6-8-22(32)12-20/h6-10,12-16H,4-5,11,17-18H2,1-3H3,(H,34,36,38)/b23-13+.

What are the key properties of (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 688.49 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126193913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).