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

C20H19N5O2 — CID 14501729

IUPAC2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESc1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1
InChIInChI=1S/C20H19N5O2/c1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20/h1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25)
InChIKeyJKOZRYDIVATYIK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.34
Rot. Bonds8

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

2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (PubChem CID 14501729) has the molecular formula C20H19N5O2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
PubChem CID14501729
Molecular FormulaC20H19N5O2
Molecular Weight361.40 g/mol
Exact Mass361.15
IUPAC Name2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESc1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1
InChIInChI=1S/C20H19N5O2/c1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20/h1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25)
InChIKeyJKOZRYDIVATYIK-UHFFFAOYSA-N
XLogP3.34
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (CID 14501729) is 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1.
What is the InChIKey of 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The InChIKey is JKOZRYDIVATYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20/h1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25).
What are the key properties of 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline has a molecular weight of 361.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 14501729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).