N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

C28H23ClFN3O3 — CID 3998585

About N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (PubChem CID 3998585) has the molecular formula C28H23ClFN3O3 and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
• PubChem CID: 3998585
• Molecular Formula: C28H23ClFN3O3
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
• SMILES: CC(C(=O)NN=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H23ClFN3O3/c1-18(27(34)32-25-9-5-4-8-24(25)30)28(35)33-31-16-23-22-7-3-2-6-20(22)12-15-26(23)36-17-19-10-13-21(29)14-11-19/h2-16,18H,17H2,1H3,(H,32,34)(H,33,35)
• InChIKey: SFJOHXHCOXLGCT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?

The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (CID 3998585) is N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?

The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is CC(C(=O)NN=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccccc1F.

What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?

The InChIKey is SFJOHXHCOXLGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O3/c1-18(27(34)32-25-9-5-4-8-24(25)30)28(35)33-31-16-23-22-7-3-2-6-20(22)12-15-26(23)36-17-19-10-13-21(29)14-11-19/h2-16,18H,17H2,1H3,(H,32,34)(H,33,35).

What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?

N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide has a molecular weight of 503.96 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is sourced from PubChem (CID 3998585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).