(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C31H30Br2N2O7 — CID 126129123

About (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126129123) has the molecular formula C31H30Br2N2O7 and a molecular weight of 702.40 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126129123
• Molecular Formula: C31H30Br2N2O7
• Molecular Weight: 702.40 g/mol
• Exact Mass: 700.04
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(Br)cc4)c(OCC)c3)C2=O)cc1OC
• InChI: InChI=1S/C31H30Br2N2O7/c1-4-12-41-25-11-8-20(15-26(25)39-3)17-35-30(37)23(29(36)34-31(35)38)13-21-14-24(33)28(27(16-21)40-5-2)42-18-19-6-9-22(32)10-7-19/h6-11,13-16H,4-5,12,17-18H2,1-3H3,(H,34,36,38)/b23-13+
• InChIKey: BYNBEQMYBSCIRH-YDZHTSKRSA-N
• XLogP: 6.65
• 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	702.40
LogP ≤ 5	6.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126129123) is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(Br)cc4)c(OCC)c3)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is BYNBEQMYBSCIRH-YDZHTSKRSA-N. The full InChI is InChI=1S/C31H30Br2N2O7/c1-4-12-41-25-11-8-20(15-26(25)39-3)17-35-30(37)23(29(36)34-31(35)38)13-21-14-24(33)28(27(16-21)40-5-2)42-18-19-6-9-22(32)10-7-19/h6-11,13-16H,4-5,12,17-18H2,1-3H3,(H,34,36,38)/b23-13+.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 702.40 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126129123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).