(5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione

C27H22N2O4 — CID 99902183

About (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione

(5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 99902183) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 99902183
• Molecular Formula: C27H22N2O4
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.16
• IUPAC Name: (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
• SMILES: CC(C)N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)C(=O)N(Cc2ccco2)C1=O
• InChI: InChI=1S/C27H22N2O4/c1-17(2)29-26(31)24(25(30)28(27(29)32)16-20-10-7-13-33-20)15-23-21-11-5-3-8-18(21)14-19-9-4-6-12-22(19)23/h3-15,17H,16H2,1-2H3/b24-15+
• InChIKey: YCXGHFCVHZSBBB-BUVRLJJBSA-N
• XLogP: 5.37
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 99902183) is (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione is CC(C)N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)C(=O)N(Cc2ccco2)C1=O.

What is the InChIKey of (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is YCXGHFCVHZSBBB-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-17(2)29-26(31)24(25(30)28(27(29)32)16-20-10-7-13-33-20)15-23-21-11-5-3-8-18(21)14-19-9-4-6-12-22(19)23/h3-15,17H,16H2,1-2H3/b24-15+.

What are the key properties of (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

(5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 438.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(anthracen-9-ylmethylidene)-1-(furan-2-ylmethyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99902183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).