2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C30H29FN2O4 — CID 4601287

About 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 4601287) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• PubChem CID: 4601287
• Molecular Formula: C30H29FN2O4
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• SMILES: CCCCOc1ccc(OCC(=O)NN=Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1
• InChI: InChI=1S/C30H29FN2O4/c1-2-3-18-35-25-13-15-26(16-14-25)36-21-30(34)33-32-19-28-27-7-5-4-6-23(27)10-17-29(28)37-20-22-8-11-24(31)12-9-22/h4-17,19H,2-3,18,20-21H2,1H3,(H,33,34)
• InChIKey: MFPQUUVVHAFZDT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 4601287) is 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is CCCCOc1ccc(OCC(=O)NN=Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1.

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

The InChIKey is MFPQUUVVHAFZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-2-3-18-35-25-13-15-26(16-14-25)36-21-30(34)33-32-19-28-27-7-5-4-6-23(27)10-17-29(28)37-20-22-8-11-24(31)12-9-22/h4-17,19H,2-3,18,20-21H2,1H3,(H,33,34).

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

2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 500.57 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 4601287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).