2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

C26H21N5O — CID 10223827

IUPAC2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1
InChIInChI=1S/C26H21N5O/c1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23/h1-16H,17-18H2,(H,28,29,30,31)/b13-9+
InChIKeyTXICNZATMSLKCW-UKTHLTGXSA-N
MW419.49 g/mol
LogP5.09
Rot. Bonds7

About 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (PubChem CID 10223827) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
PubChem CID10223827
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1
InChIInChI=1S/C26H21N5O/c1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23/h1-16H,17-18H2,(H,28,29,30,31)/b13-9+
InChIKeyTXICNZATMSLKCW-UKTHLTGXSA-N
XLogP5.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (CID 10223827) is 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is C(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1.
What is the InChIKey of 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The InChIKey is TXICNZATMSLKCW-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H21N5O/c1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23/h1-16H,17-18H2,(H,28,29,30,31)/b13-9+.
What are the key properties of 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline has a molecular weight of 419.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is sourced from PubChem (CID 10223827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).