3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione

C23H17FN4O6 — CID 1307756

About 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione

3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 1307756) has the molecular formula C23H17FN4O6 and a molecular weight of 464.41 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 1307756
• Molecular Formula: C23H17FN4O6
• Molecular Weight: 464.41 g/mol
• Exact Mass: 464.11
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: COc1cc(C=C2NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C23H17FN4O6/c1-33-20-11-14(6-8-19(20)34-21-9-7-16(12-25-21)28(31)32)10-18-22(29)27(23(30)26-18)13-15-4-2-3-5-17(15)24/h2-12H,13H2,1H3,(H,26,30)
• InChIKey: ZECYQUDVMGWXCH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.41
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 1307756) is 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione is COc1cc(C=C2NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is ZECYQUDVMGWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O6/c1-33-20-11-14(6-8-19(20)34-21-9-7-16(12-25-21)28(31)32)10-18-22(29)27(23(30)26-18)13-15-4-2-3-5-17(15)24/h2-12H,13H2,1H3,(H,26,30).

What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione?

3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 464.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 1307756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).