[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C22H15FN4O4 — CID 41215477

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H15FN4O4/c23-17-10-8-15(9-11-17)20(28)14-31-22(29)19(13-18-7-4-12-30-18)27-21(24-25-26-27)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-
InChIKeyIDRMNDHZCKHSEC-UYRXBGFRSA-N
MW418.38 g/mol
LogP3.50
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 41215477) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID41215477
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H15FN4O4/c23-17-10-8-15(9-11-17)20(28)14-31-22(29)19(13-18-7-4-12-30-18)27-21(24-25-26-27)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-
InChIKeyIDRMNDHZCKHSEC-UYRXBGFRSA-N
XLogP3.50
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.50
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-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215853
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215201
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 3510415
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
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
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 55310805
imidazo[1,2-a]pyridin-2-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7250549

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 41215477) is [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCC(=O)c1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is IDRMNDHZCKHSEC-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15FN4O4/c23-17-10-8-15(9-11-17)20(28)14-31-22(29)19(13-18-7-4-12-30-18)27-21(24-25-26-27)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 418.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 41215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).