(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C21H15FN4O3 — CID 22830509

IUPAC(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15FN4O3/c22-17-10-8-15(9-11-17)14-29-21(27)19(13-18-7-4-12-28-18)26-20(23-24-25-26)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-
InChIKeyJFORCHMFGRYUOI-UYRXBGFRSA-N
MW390.37 g/mol
LogP3.81
Rot. Bonds6

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

(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 22830509) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID22830509
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15FN4O3/c22-17-10-8-15(9-11-17)14-29-21(27)19(13-18-7-4-12-28-18)26-20(23-24-25-26)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-
InChIKeyJFORCHMFGRYUOI-UYRXBGFRSA-N
XLogP3.81
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 22830509) is (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCc1ccc(F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is JFORCHMFGRYUOI-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H15FN4O3/c22-17-10-8-15(9-11-17)14-29-21(27)19(13-18-7-4-12-28-18)26-20(23-24-25-26)16-5-2-1-3-6-16/h1-13H,14H2/b19-13-.
What are the key properties of (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
(4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 390.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 22830509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).