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

C20H18F2N4O2 — CID 14723821

IUPACethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(CC)n1
InChIInChI=1S/C20H18F2N4O2/c1-3-26-24-19(23-25-26)18(20(27)28-4-2)17(13-5-9-15(21)10-6-13)14-7-11-16(22)12-8-14/h5-12H,3-4H2,1-2H3
InChIKeyJDITVEDYEWTXBC-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate (PubChem CID 14723821) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
PubChem CID14723821
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(CC)n1
InChIInChI=1S/C20H18F2N4O2/c1-3-26-24-19(23-25-26)18(20(27)28-4-2)17(13-5-9-15(21)10-6-13)14-7-11-16(22)12-8-14/h5-12H,3-4H2,1-2H3
InChIKeyJDITVEDYEWTXBC-UHFFFAOYSA-N
XLogP3.49
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate (CID 14723821) is ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(CC)n1.
What is the InChIKey of ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The InChIKey is JDITVEDYEWTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-3-26-24-19(23-25-26)18(20(27)28-4-2)17(13-5-9-15(21)10-6-13)14-7-11-16(22)12-8-14/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
ethyl 2-(2-ethyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate has a molecular weight of 384.39 g/mol, XLogP of 3.49, 6 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)-3,3-bis(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 14723821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).