2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile

C26H20N6O — CID 10004855

IUPAC2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C#N)cc2n1
InChIInChI=1S/C26H20N6O/c1-2-20-14-25(23-12-9-18(15-27)13-24(23)28-20)33-16-17-7-10-19(11-8-17)21-5-3-4-6-22(21)26-29-31-32-30-26/h3-14H,2,16H2,1H3,(H,29,30,31,32)
InChIKeyHXMUQMOPAYNISW-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.09
Rot. Bonds6

About 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile

2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile (PubChem CID 10004855) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile
PubChem CID10004855
Molecular FormulaC26H20N6O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C#N)cc2n1
InChIInChI=1S/C26H20N6O/c1-2-20-14-25(23-12-9-18(15-27)13-24(23)28-20)33-16-17-7-10-19(11-8-17)21-5-3-4-6-22(21)26-29-31-32-30-26/h3-14H,2,16H2,1H3,(H,29,30,31,32)
InChIKeyHXMUQMOPAYNISW-UHFFFAOYSA-N
XLogP5.09
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile?
The IUPAC name of 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile (CID 10004855) is 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile.
What is the SMILES notation for 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile?
The canonical SMILES for 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile is CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C#N)cc2n1.
What is the InChIKey of 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile?
The InChIKey is HXMUQMOPAYNISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-2-20-14-25(23-12-9-18(15-27)13-24(23)28-20)33-16-17-7-10-19(11-8-17)21-5-3-4-6-22(21)26-29-31-32-30-26/h3-14H,2,16H2,1H3,(H,29,30,31,32).
What are the key properties of 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile?
2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile has a molecular weight of 432.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 10004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).