(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C32H34N2O6 — CID 98078600

About (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 98078600) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 98078600
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1
• InChI: InChI=1S/C32H34N2O6/c1-5-22(4)24-10-14-26(15-11-24)39-17-18-40-28-16-9-23(20-29(28)38-6-2)19-27-30(35)33-32(37)34(31(27)36)25-12-7-21(3)8-13-25/h7-16,19-20,22H,5-6,17-18H2,1-4H3,(H,33,35,37)/b27-19-/t22-/m1/s1
• InChIKey: XRNNOJREDICYSQ-HOSHDJOUSA-N
• XLogP: 6.03
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 98078600) is (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1.

What is the InChIKey of (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is XRNNOJREDICYSQ-HOSHDJOUSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-5-22(4)24-10-14-26(15-11-24)39-17-18-40-28-16-9-23(20-29(28)38-6-2)19-27-30(35)33-32(37)34(31(27)36)25-12-7-21(3)8-13-25/h7-16,19-20,22H,5-6,17-18H2,1-4H3,(H,33,35,37)/b27-19-/t22-/m1/s1.

What are the key properties of (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 542.63 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98078600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).