2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

C26H23N5O3 — CID 22615976

IUPAC2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCc2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23N5O3/c1-18-13-24(34-17-26-28-30-31-29-26)12-10-20(18)15-32-22-6-4-7-23(14-22)33-16-21-11-9-19-5-2-3-8-25(19)27-21/h2-14H,15-17H2,1H3,(H,28,29,30,31)
InChIKeyMLNISAOXKLOZPH-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.79
Rot. Bonds9

About 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 22615976) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID22615976
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCc2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23N5O3/c1-18-13-24(34-17-26-28-30-31-29-26)12-10-20(18)15-32-22-6-4-7-23(14-22)33-16-21-11-9-19-5-2-3-8-25(19)27-21/h2-14H,15-17H2,1H3,(H,28,29,30,31)
InChIKeyMLNISAOXKLOZPH-UHFFFAOYSA-N
XLogP4.79
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (CID 22615976) is 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is Cc1cc(OCc2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is MLNISAOXKLOZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-18-13-24(34-17-26-28-30-31-29-26)12-10-20(18)15-32-22-6-4-7-23(14-22)33-16-21-11-9-19-5-2-3-8-25(19)27-21/h2-14H,15-17H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 453.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 22615976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).