ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate

C14H15FN4O2 — CID 152549783

IUPACethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)c1nnn(CC)n1
InChIInChI=1S/C14H15FN4O2/c1-3-19-17-13(16-18-19)12(14(20)21-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyYNFZYWQOVRDYKB-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate

ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 152549783) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID152549783
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Nameethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)c1nnn(CC)n1
InChIInChI=1S/C14H15FN4O2/c1-3-19-17-13(16-18-19)12(14(20)21-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyYNFZYWQOVRDYKB-UHFFFAOYSA-N
XLogP1.94
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate (CID 152549783) is ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(F)cc1)c1nnn(CC)n1.
What is the InChIKey of ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is YNFZYWQOVRDYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-3-19-17-13(16-18-19)12(14(20)21-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate?
ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 290.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyltetrazol-5-yl)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 152549783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).