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

C23H19FN4O3 — CID 155946873

IUPAC2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCCOc1cccc2ccccc12
InChIInChI=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+
InChIKeyNYTUFBZJSXJERM-RCCKNPSSSA-N
MW418.43 g/mol
LogP3.89
Rot. Bonds7

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 Name2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID155946873
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCCOc1cccc2ccccc12
InChIInChI=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+
InChIKeyNYTUFBZJSXJERM-RCCKNPSSSA-N
XLogP3.89
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).