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

C12H11FN4O2 — CID 151345140

IUPACethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C12H11FN4O2/c1-2-19-12(18)10(11-14-16-17-15-11)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16,17)
InChIKeyOLHONQBMYJBTAT-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.44
Rot. Bonds4

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

ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate (PubChem CID 151345140) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate
PubChem CID151345140
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Nameethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C12H11FN4O2/c1-2-19-12(18)10(11-14-16-17-15-11)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16,17)
InChIKeyOLHONQBMYJBTAT-UHFFFAOYSA-N
XLogP1.44
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate (CID 151345140) is ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(F)cc1)c1nn[nH]n1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate?
The InChIKey is OLHONQBMYJBTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2/c1-2-19-12(18)10(11-14-16-17-15-11)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16,17).
What are the key properties of ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate?
ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate has a molecular weight of 262.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 151345140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).