sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate

C26H17ClN5NaO2 — CID 23718058

About sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate

sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate (PubChem CID 23718058) has the molecular formula C26H17ClN5NaO2 and a molecular weight of 489.90 g/mol. Its IUPAC name is sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate
• PubChem CID: 23718058
• Molecular Formula: C26H17ClN5NaO2
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.10
• IUPAC Name: sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate
• SMILES: O=C([O-])c1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)n1.[Na+]
• InChI: InChI=1S/C26H18ClN5O2.Na/c27-21-11-9-18-10-13-22(28-24(18)15-21)12-8-17-4-3-6-19(14-17)25-29-31-32(30-25)16-20-5-1-2-7-23(20)26(33)34;/h1-15H,16H2,(H,33,34);/q;+1/p-1/b12-8+
• InChIKey: NNWXWIYKYUMILM-MXZHIVQLSA-M
• XLogP: 1.13
• TPSA: 96.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate?

The IUPAC name of sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate (CID 23718058) is sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate.

What is the SMILES notation for sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate?

The canonical SMILES for sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate is O=C([O-])c1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)n1.[Na+].

What is the InChIKey of sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate?

The InChIKey is NNWXWIYKYUMILM-MXZHIVQLSA-M. The full InChI is InChI=1S/C26H18ClN5O2.Na/c27-21-11-9-18-10-13-22(28-24(18)15-21)12-8-17-4-3-6-19(14-17)25-29-31-32(30-25)16-20-5-1-2-7-23(20)26(33)34;/h1-15H,16H2,(H,33,34);/q;+1/p-1/b12-8+;.

What are the key properties of sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate?

sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate has a molecular weight of 489.90 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 23718058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).