(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C23H21IN2O7 — CID 124532084

About (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532084) has the molecular formula C23H21IN2O7 and a molecular weight of 564.33 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532084
• Molecular Formula: C23H21IN2O7
• Molecular Weight: 564.33 g/mol
• Exact Mass: 564.04
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CC[C@H](C)Oc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC
• InChI: InChI=1S/C23H21IN2O7/c1-4-12(2)33-20-16(24)8-13(9-19(20)30-3)7-15-21(27)25-23(29)26(22(15)28)14-5-6-17-18(10-14)32-11-31-17/h5-10,12H,4,11H2,1-3H3,(H,25,27,29)/b15-7+/t12-/m0/s1
• InChIKey: KAFUWTIHITZGBV-QNKXHIPISA-N
• XLogP: 3.87
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.33
LogP ≤ 5	3.87
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-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532084) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC[C@H](C)Oc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC.

What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is KAFUWTIHITZGBV-QNKXHIPISA-N. The full InChI is InChI=1S/C23H21IN2O7/c1-4-12(2)33-20-16(24)8-13(9-19(20)30-3)7-15-21(27)25-23(29)26(22(15)28)14-5-6-17-18(10-14)32-11-31-17/h5-10,12H,4,11H2,1-3H3,(H,25,27,29)/b15-7+/t12-/m0/s1.

What are the key properties of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 564.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).