sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate

C25H18N5NaO3 — CID 23718049

IUPACsodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1.[Na+]
InChIInChI=1S/C25H19N5O3.Na/c31-25(32)22-10-3-1-7-19(22)15-30-24(27-28-29-30)18-8-5-9-21(14-18)33-16-20-13-12-17-6-2-4-11-23(17)26-20;/h1-14H,15-16H2,(H,31,32);/q;+1/p-1
InChIKeyOWGWQJMVXSBJRZ-UHFFFAOYSA-M
MW459.44 g/mol
LogP-0.12
Rot. Bonds7

About sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate

sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate (PubChem CID 23718049) has the molecular formula C25H18N5NaO3 and a molecular weight of 459.44 g/mol. Its IUPAC name is sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namesodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate
PubChem CID23718049
Molecular FormulaC25H18N5NaO3
Molecular Weight459.44 g/mol
Exact Mass459.13
IUPAC Namesodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1.[Na+]
InChIInChI=1S/C25H19N5O3.Na/c31-25(32)22-10-3-1-7-19(22)15-30-24(27-28-29-30)18-8-5-9-21(14-18)33-16-20-13-12-17-6-2-4-11-23(17)26-20;/h1-14H,15-16H2,(H,31,32);/q;+1/p-1
InChIKeyOWGWQJMVXSBJRZ-UHFFFAOYSA-M
XLogP-0.12
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate?
The IUPAC name of sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate (CID 23718049) is sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate.
What is the SMILES notation for sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate?
The canonical SMILES for sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate is O=C([O-])c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1.[Na+].
What is the InChIKey of sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate?
The InChIKey is OWGWQJMVXSBJRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19N5O3.Na/c31-25(32)22-10-3-1-7-19(22)15-30-24(27-28-29-30)18-8-5-9-21(14-18)33-16-20-13-12-17-6-2-4-11-23(17)26-20;/h1-14H,15-16H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate?
sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate has a molecular weight of 459.44 g/mol, XLogP of -0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 23718049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).