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

C32H35IN2O5 — CID 124601061

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601061) has the molecular formula C32H35IN2O5 and a molecular weight of 654.55 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-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-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601061
• Molecular Formula: C32H35IN2O5
• Molecular Weight: 654.55 g/mol
• Exact Mass: 654.16
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-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(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC
• InChI: InChI=1S/C32H35IN2O5/c1-4-18(2)40-28-26(33)13-19(14-27(28)39-3)12-25-29(36)34-31(38)35(30(25)37)24-7-5-23(6-8-24)32-15-20-9-21(16-32)11-22(10-20)17-32/h5-8,12-14,18,20-22H,4,9-11,15-17H2,1-3H3,(H,34,36,38)/b25-12+/t18-,20?,21?,22?,32?/m0/s1
• InChIKey: VIFZJVMUBNKNFO-UPWPZJMKSA-N
• XLogP: 6.61
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-(1-adamantyl)phenyl]-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-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601061) is (5E)-1-[4-(1-adamantyl)phenyl]-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-[4-(1-adamantyl)phenyl]-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-[4-(1-adamantyl)phenyl]-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(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC.

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

The InChIKey is VIFZJVMUBNKNFO-UPWPZJMKSA-N. The full InChI is InChI=1S/C32H35IN2O5/c1-4-18(2)40-28-26(33)13-19(14-27(28)39-3)12-25-29(36)34-31(38)35(30(25)37)24-7-5-23(6-8-24)32-15-20-9-21(16-32)11-22(10-20)17-32/h5-8,12-14,18,20-22H,4,9-11,15-17H2,1-3H3,(H,34,36,38)/b25-12+/t18-,20?,21?,22?,32?/m0/s1.

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 654.55 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).