2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline

C27H23N5O2 — CID 22615953

IUPAC2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCc1cc(/C=C/c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O2/c1-19-15-20(10-14-27-29-31-32-30-27)9-13-26(19)34-17-21-5-4-7-24(16-21)33-18-23-12-11-22-6-2-3-8-25(22)28-23/h2-16H,17-18H2,1H3,(H,29,30,31,32)/b14-10+
InChIKeyDBIRIHQWWDDTCY-GXDHUFHOSA-N
MW449.51 g/mol
LogP5.38
Rot. Bonds8

About 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline

2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 22615953) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID22615953
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCc1cc(/C=C/c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O2/c1-19-15-20(10-14-27-29-31-32-30-27)9-13-26(19)34-17-21-5-4-7-24(16-21)33-18-23-12-11-22-6-2-3-8-25(22)28-23/h2-16H,17-18H2,1H3,(H,29,30,31,32)/b14-10+
InChIKeyDBIRIHQWWDDTCY-GXDHUFHOSA-N
XLogP5.38
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
CID 19808987
2-[[3-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 19856213
2-[[2-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 22616039
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19827145
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
ethyl 2-methyl-6-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241520
2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline
CID 14995293
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
ethyl 4-methoxy-2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241449
6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 19994759

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline (CID 22615953) is 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline is Cc1cc(/C=C/c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is DBIRIHQWWDDTCY-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-19-15-20(10-14-27-29-31-32-30-27)9-13-26(19)34-17-21-5-4-7-24(16-21)33-18-23-12-11-22-6-2-3-8-25(22)28-23/h2-16H,17-18H2,1H3,(H,29,30,31,32)/b14-10+.
What are the key properties of 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 449.51 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 22615953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).