[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C23H15F3N4O4 — CID 41215853

IUPAC[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCC(=O)c1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C23H15F3N4O4/c24-23(25,26)17-9-4-8-16(12-17)20(31)14-34-22(32)19(13-18-10-5-11-33-18)30-21(27-28-29-30)15-6-2-1-3-7-15/h1-13H,14H2/b19-13-
InChIKeyRIVHXQITZHELDL-UYRXBGFRSA-N
MW468.39 g/mol
LogP4.38
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 41215853) has the molecular formula C23H15F3N4O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID41215853
Molecular FormulaC23H15F3N4O4
Molecular Weight468.39 g/mol
Exact Mass468.10
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCC(=O)c1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C23H15F3N4O4/c24-23(25,26)17-9-4-8-16(12-17)20(31)14-34-22(32)19(13-18-10-5-11-33-18)30-21(27-28-29-30)15-6-2-1-3-7-15/h1-13H,14H2/b19-13-
InChIKeyRIVHXQITZHELDL-UYRXBGFRSA-N
XLogP4.38
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215477
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 18285613
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 3510415
phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 42982299
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 24577262
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 55310805
(E)-N-ethyl-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-(3,3,3-trifluoropropyl)prop-2-enamide
CID 134061444
(Z)-N-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 18227034

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 41215853) is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCC(=O)c1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is RIVHXQITZHELDL-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H15F3N4O4/c24-23(25,26)17-9-4-8-16(12-17)20(31)14-34-22(32)19(13-18-10-5-11-33-18)30-21(27-28-29-30)15-6-2-1-3-7-15/h1-13H,14H2/b19-13-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 468.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 41215853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).