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

C22H14FN5O3 — CID 24577265

IUPAC(5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESN#Cc1ccc(F)c(COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1
InChIInChI=1S/C22H14FN5O3/c23-19-9-8-15(13-24)11-17(19)14-31-22(29)20(12-18-7-4-10-30-18)28-21(25-26-27-28)16-5-2-1-3-6-16/h1-12H,14H2/b20-12-
InChIKeyOECPMZFJNRSFBZ-NDENLUEZSA-N
MW415.38 g/mol
LogP3.69
Rot. Bonds6

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

(5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 24577265) has the molecular formula C22H14FN5O3 and a molecular weight of 415.38 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID24577265
Molecular FormulaC22H14FN5O3
Molecular Weight415.38 g/mol
Exact Mass415.11
IUPAC Name(5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESN#Cc1ccc(F)c(COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1
InChIInChI=1S/C22H14FN5O3/c23-19-9-8-15(13-24)11-17(19)14-31-22(29)20(12-18-7-4-10-30-18)28-21(25-26-27-28)16-5-2-1-3-6-16/h1-12H,14H2/b20-12-
InChIKeyOECPMZFJNRSFBZ-NDENLUEZSA-N
XLogP3.69
TPSA106.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 24577265) is (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is N#Cc1ccc(F)c(COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is OECPMZFJNRSFBZ-NDENLUEZSA-N. The full InChI is InChI=1S/C22H14FN5O3/c23-19-9-8-15(13-24)11-17(19)14-31-22(29)20(12-18-7-4-10-30-18)28-21(25-26-27-28)16-5-2-1-3-6-16/h1-12H,14H2/b20-12-.
What are the key properties of (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
(5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 415.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 24577265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).