2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline

C54H50N10O4 — CID 88521985

IUPAC2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
SMILESCC(Oc1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1)c1nn[nH]n1.CC(Oc1cccc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)c1)c1nn[nH]n1
InChIInChI=1S/2C27H25N5O2/c1-19(27-29-31-32-30-27)34-24-15-11-20(12-16-24)9-10-21-5-4-7-25(17-21)33-18-23-14-13-22-6-2-3-8-26(22)28-23;1-19(27-29-31-32-30-27)34-25-7-4-5-21(17-25)10-9-20-11-15-24(16-12-20)33-18-23-14-13-22-6-2-3-8-26(22)28-23/h2*2-8,11-17,19H,9-10,18H2,1H3,(H,29,30,31,32)
InChIKeyXDNXHDJRXXCHHE-UHFFFAOYSA-N
MW903.06 g/mol
LogP10.50
Rot. Bonds18

About 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline

2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 88521985) has the molecular formula C54H50N10O4 and a molecular weight of 903.06 g/mol. Its IUPAC name is 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID88521985
Molecular FormulaC54H50N10O4
Molecular Weight903.06 g/mol
Exact Mass902.40
IUPAC Name2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline
SMILESCC(Oc1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1)c1nn[nH]n1.CC(Oc1cccc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)c1)c1nn[nH]n1
InChIInChI=1S/2C27H25N5O2/c1-19(27-29-31-32-30-27)34-24-15-11-20(12-16-24)9-10-21-5-4-7-25(17-21)33-18-23-14-13-22-6-2-3-8-26(22)28-23;1-19(27-29-31-32-30-27)34-25-7-4-5-21(17-25)10-9-20-11-15-24(16-12-20)33-18-23-14-13-22-6-2-3-8-26(22)28-23/h2*2-8,11-17,19H,9-10,18H2,1H3,(H,29,30,31,32)
InChIKeyXDNXHDJRXXCHHE-UHFFFAOYSA-N
XLogP10.50
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(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-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline (CID 88521985) is 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline is CC(Oc1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1)c1nn[nH]n1.CC(Oc1cccc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is XDNXHDJRXXCHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25N5O2/c1-19(27-29-31-32-30-27)34-24-15-11-20(12-16-24)9-10-21-5-4-7-25(17-21)33-18-23-14-13-22-6-2-3-8-26(22)28-23;1-19(27-29-31-32-30-27)34-25-7-4-5-21(17-25)10-9-20-11-15-24(16-12-20)33-18-23-14-13-22-6-2-3-8-26(22)28-23/h2*2-8,11-17,19H,9-10,18H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 903.06 g/mol, XLogP of 10.50, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 88521985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).