2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline

C54H50N10O4 — CID 88521987

IUPAC2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2ccc(OCCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1.c1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCCc2nn[nH]n2)c1
InChIInChI=1S/2C27H25N5O2/c1-2-7-26-22(5-1)12-13-23(28-26)19-34-24-14-10-20(11-15-24)8-9-21-4-3-6-25(18-21)33-17-16-27-29-31-32-30-27;1-2-7-26-22(5-1)12-13-23(28-26)19-34-25-6-3-4-21(18-25)9-8-20-10-14-24(15-11-20)33-17-16-27-29-31-32-30-27/h2*1-7,10-15,18H,8-9,16-17,19H2,(H,29,30,31,32)
InChIKeyMEOQDYQWWXCIAC-UHFFFAOYSA-N
MW903.06 g/mol
LogP9.47
Rot. Bonds20

About 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline

2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 88521987) has the molecular formula C54H50N10O4 and a molecular weight of 903.06 g/mol. Its IUPAC name is 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID88521987
Molecular FormulaC54H50N10O4
Molecular Weight903.06 g/mol
Exact Mass902.40
IUPAC Name2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2ccc(OCCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1.c1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCCc2nn[nH]n2)c1
InChIInChI=1S/2C27H25N5O2/c1-2-7-26-22(5-1)12-13-23(28-26)19-34-24-14-10-20(11-15-24)8-9-21-4-3-6-25(18-21)33-17-16-27-29-31-32-30-27;1-2-7-26-22(5-1)12-13-23(28-26)19-34-25-6-3-4-21(18-25)9-8-20-10-14-24(15-11-20)33-17-16-27-29-31-32-30-27/h2*1-7,10-15,18H,8-9,16-17,19H2,(H,29,30,31,32)
InChIKeyMEOQDYQWWXCIAC-UHFFFAOYSA-N
XLogP9.47
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline (CID 88521987) is 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline is c1cc(CCc2ccc(OCCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1.c1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCCc2nn[nH]n2)c1.
What is the InChIKey of 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is MEOQDYQWWXCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25N5O2/c1-2-7-26-22(5-1)12-13-23(28-26)19-34-24-14-10-20(11-15-24)8-9-21-4-3-6-25(18-21)33-17-16-27-29-31-32-30-27;1-2-7-26-22(5-1)12-13-23(28-26)19-34-25-6-3-4-21(18-25)9-8-20-10-14-24(15-11-20)33-17-16-27-29-31-32-30-27/h2*1-7,10-15,18H,8-9,16-17,19H2,(H,29,30,31,32).
What are the key properties of 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 903.06 g/mol, XLogP of 9.47, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 88521987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).