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

C25H21N5O — CID 10294833

IUPAC2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-10,13-16H,11-12,17H2,(H,27,28,29,30)
InChIKeyKHCFHVKDUMKOPV-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.78
Rot. Bonds7

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

2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 10294833) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID10294833
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-10,13-16H,11-12,17H2,(H,27,28,29,30)
InChIKeyKHCFHVKDUMKOPV-UHFFFAOYSA-N
XLogP4.78
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline (CID 10294833) is 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline is c1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is KHCFHVKDUMKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-10,13-16H,11-12,17H2,(H,27,28,29,30).
What are the key properties of 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 407.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 10294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).