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

C23H16F3N5O4 — CID 6513259

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)17-10-4-5-11-18(17)27-20(32)14-35-22(33)19(13-16-9-6-12-34-16)31-21(28-29-30-31)15-7-2-1-3-8-15/h1-13H,14H2,(H,27,32)/b19-13-
InChIKeyRLKQESOBKKIBSK-UYRXBGFRSA-N
MW483.41 g/mol
LogP4.13
Rot. Bonds7

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 6513259) has the molecular formula C23H16F3N5O4 and a molecular weight of 483.41 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID6513259
Molecular FormulaC23H16F3N5O4
Molecular Weight483.41 g/mol
Exact Mass483.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)17-10-4-5-11-18(17)27-20(32)14-35-22(33)19(13-16-9-6-12-34-16)31-21(28-29-30-31)15-7-2-1-3-8-15/h1-13H,14H2,(H,27,32)/b19-13-
InChIKeyRLKQESOBKKIBSK-UYRXBGFRSA-N
XLogP4.13
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 6513259) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is RLKQESOBKKIBSK-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H16F3N5O4/c24-23(25,26)17-10-4-5-11-18(17)27-20(32)14-35-22(33)19(13-16-9-6-12-34-16)31-21(28-29-30-31)15-7-2-1-3-8-15/h1-13H,14H2,(H,27,32)/b19-13-.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 483.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 6513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).