2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C₂₃H₁₉FN₄O₃ — CID 155946873

About 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 155946873) has the molecular formula C₂₃H₁₉FN₄O₃ and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• PubChem CID: 155946873
• Molecular Formula: C₂₃H₁₉FN₄O₃
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• SMILES: Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCCOc1cccc2ccccc12
• InChI: InChI=1S/C23H19FN4O3/c1-16-25-26-27-28(16)21(15-17-6-4-9-19(24)14-17)23(29)31-13-12-30-22-11-5-8-18-7-2-3-10-20(18)22/h2-11,14-15H,12-13H2,1H3/b21-15+
• InChIKey: NYTUFBZJSXJERM-RCCKNPSSSA-N
• XLogP: 3.89
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The IUPAC name of 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 155946873) is 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

What is the SMILES notation for 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The canonical SMILES for 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCCOc1cccc2ccccc12.

What is the InChIKey of 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The InChIKey is NYTUFBZJSXJERM-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-16-25-26-27-28(16)21(15-17-6-4-9-19(24)14-17)23(29)31-13-12-30-22-11-5-8-18-7-2-3-10-20(18)22/h2-11,14-15H,12-13H2,1H3/b21-15+.

What are the key properties of 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 418.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 155946873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155946873 — identifiers, structure, computed properties (public domain)

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