N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C24H20F3NO3 — CID 67038923

About N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67038923) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 67038923
• Molecular Formula: C24H20F3NO3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: COc1ccc2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2c1
• InChI: InChI=1S/C24H20F3NO3/c1-30-18-9-7-15-4-2-6-21(20(15)14-18)28-23(29)12-16-5-3-11-31-22-13-17(24(25,26)27)8-10-19(16)22/h2,4,6-10,12-14H,3,5,11H2,1H3,(H,28,29)
• InChIKey: ITAOKUAUESLNNV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67038923) is N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is COc1ccc2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2c1.

What is the InChIKey of N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is ITAOKUAUESLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-30-18-9-7-15-4-2-6-21(20(15)14-18)28-23(29)12-16-5-3-11-31-22-13-17(24(25,26)27)8-10-19(16)22/h2,4,6-10,12-14H,3,5,11H2,1H3,(H,28,29).

What are the key properties of N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 427.42 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-methoxynaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67038923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).