sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate

C21H17ClNNaO3 — CID 23689561

IUPACsodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-19-6-2-7-20-18(19)12-11-16(23-20)10-9-15-4-1-5-17(14-15)26-13-3-8-21(24)25;/h1-2,4-7,9-12,14H,3,8,13H2,(H,24,25);/q;+1/p-1/b10-9+;
InChIKeyMVUIWWCLCFWDLO-RRABGKBLSA-M
MW389.81 g/mol
LogP0.97
Rot. Bonds7

About sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate

sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (PubChem CID 23689561) has the molecular formula C21H17ClNNaO3 and a molecular weight of 389.81 g/mol. Its IUPAC name is sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
PubChem CID23689561
Molecular FormulaC21H17ClNNaO3
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namesodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-19-6-2-7-20-18(19)12-11-16(23-20)10-9-15-4-1-5-17(14-15)26-13-3-8-21(24)25;/h1-2,4-7,9-12,14H,3,8,13H2,(H,24,25);/q;+1/p-1/b10-9+;
InChIKeyMVUIWWCLCFWDLO-RRABGKBLSA-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'}

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Related Compounds

sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689564
sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689563
[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
CID 10064810
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
2-[3-[2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 126809089
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
4-chloro-2-[(E)-2-phenylethenyl]quinoline
CID 18432979
N-pyridin-3-yl-2-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]acetamide
CID 110188934
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
CID 90826345
2-[(E)-2-(4-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7895126

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (CID 23689561) is sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is O=C([O-])CCCOc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1.[Na+].
What is the InChIKey of sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The InChIKey is MVUIWWCLCFWDLO-RRABGKBLSA-M. The full InChI is InChI=1S/C21H18ClNO3.Na/c22-19-6-2-7-20-18(19)12-11-16(23-20)10-9-15-4-1-5-17(14-15)26-13-3-8-21(24)25;/h1-2,4-7,9-12,14H,3,8,13H2,(H,24,25);/q;+1/p-1/b10-9+;.
What are the key properties of sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
sodium 4-[3-[(E)-2-(5-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-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is sourced from PubChem (CID 23689561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).