5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C26H20N2O4 — CID 3500073

About 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3500073) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3500073
• Molecular Formula: C26H20N2O4
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.14
• IUPAC Name: 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1
• InChI: InChI=1S/C26H20N2O4/c1-32-20-9-6-16(7-10-20)15-28-25(30)23(24(29)27-26(28)31)13-17-8-11-22-19(12-17)14-18-4-2-3-5-21(18)22/h2-13H,14-15H2,1H3,(H,27,29,31)
• InChIKey: YJBOATINFKTMJI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3500073) is 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1.

What is the InChIKey of 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is YJBOATINFKTMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-32-20-9-6-16(7-10-20)15-28-25(30)23(24(29)27-26(28)31)13-17-8-11-22-19(12-17)14-18-4-2-3-5-21(18)22/h2-13H,14-15H2,1H3,(H,27,29,31).

What are the key properties of 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 424.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9H-fluoren-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3500073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).