sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate

C21H16Cl2NNaO3 — CID 23689564

IUPACsodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)c(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C21H17Cl2NO3.Na/c22-18-12-15-7-9-16(24-20(15)13-19(18)23)8-6-14-3-1-4-17(11-14)27-10-2-5-21(25)26;/h1,3-4,6-9,11-13H,2,5,10H2,(H,25,26);/q;+1/p-1/b8-6+;
InChIKeyHRXVCASFTGGYKC-WVLIHFOGSA-M
MW424.26 g/mol
LogP1.62
Rot. Bonds7

About sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate

sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate (PubChem CID 23689564) has the molecular formula C21H16Cl2NNaO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
PubChem CID23689564
Molecular FormulaC21H16Cl2NNaO3
Molecular Weight424.26 g/mol
Exact Mass423.04
IUPAC Namesodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)c(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C21H17Cl2NO3.Na/c22-18-12-15-7-9-16(24-20(15)13-19(18)23)8-6-14-3-1-4-17(11-14)27-10-2-5-21(25)26;/h1,3-4,6-9,11-13H,2,5,10H2,(H,25,26);/q;+1/p-1/b8-6+;
InChIKeyHRXVCASFTGGYKC-WVLIHFOGSA-M
XLogP1.62
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.62
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-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689563
sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689561
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
CID 10064810
sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
CID 69409958
(1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate
CID 59095087
3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenol
CID 10039389
4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
CID 70359430
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
N-pyridin-3-yl-2-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]acetamide
CID 110188934

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate (CID 23689564) is sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate is O=C([O-])CCCOc1cccc(/C=C/c2ccc3cc(Cl)c(Cl)cc3n2)c1.[Na+].
What is the InChIKey of sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The InChIKey is HRXVCASFTGGYKC-WVLIHFOGSA-M. The full InChI is InChI=1S/C21H17Cl2NO3.Na/c22-18-12-15-7-9-16(24-20(15)13-19(18)23)8-6-14-3-1-4-17(11-14)27-10-2-5-21(25)26;/h1,3-4,6-9,11-13H,2,5,10H2,(H,25,26);/q;+1/p-1/b8-6+;.
What are the key properties of sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate has a molecular weight of 424.26 g/mol, XLogP of 1.62, 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-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate is sourced from PubChem (CID 23689564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).