2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline

C25H19N5O — CID 10222948

IUPAC2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(-c2nn[nH]n2)c1)\c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H19N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-16H,17H2,(H,27,28,29,30)/b12-11+
InChIKeyUCBSPMZAFYGFLP-VAWYXSNFSA-N
MW405.46 g/mol
LogP5.16
Rot. Bonds6

About 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline

2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 10222948) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID10222948
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(-c2nn[nH]n2)c1)\c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H19N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-16H,17H2,(H,27,28,29,30)/b12-11+
InChIKeyUCBSPMZAFYGFLP-VAWYXSNFSA-N
XLogP5.16
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 10222948) is 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1cccc(-c2nn[nH]n2)c1)\c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is UCBSPMZAFYGFLP-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H19N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-16H,17H2,(H,27,28,29,30)/b12-11+.
What are the key properties of 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 405.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 10222948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).