sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate

C21H17ClNNaO3 — CID 23689562

IUPACsodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)ccc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25;/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25);/q;+1/p-1/b9-6+;
InChIKeyUUQFQJPELCQUKV-MLBSPLJJSA-M
MW389.81 g/mol
LogP0.97
Rot. Bonds7

About sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate

sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (PubChem CID 23689562) has the molecular formula C21H17ClNNaO3 and a molecular weight of 389.81 g/mol. Its IUPAC name is sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
PubChem CID23689562
Molecular FormulaC21H17ClNNaO3
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namesodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)ccc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25;/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25);/q;+1/p-1/b9-6+;
InChIKeyUUQFQJPELCQUKV-MLBSPLJJSA-M
XLogP0.97
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (CID 23689562) is sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is O=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)ccc3n2)c1.[Na+].
What is the InChIKey of sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The InChIKey is UUQFQJPELCQUKV-MLBSPLJJSA-M. The full InChI is InChI=1S/C21H18ClNO3.Na/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25;/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25);/q;+1/p-1/b9-6+;.
What are the key properties of sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate has a molecular weight of 389.81 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is sourced from PubChem (CID 23689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).