sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate

C21H17ClNNaO3 — CID 23689563

IUPACsodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-17-9-7-16-8-11-18(23-20(16)14-17)10-6-15-3-1-4-19(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/b10-6+;
InChIKeyLDMANXBMSOXRKQ-AAGWESIMSA-M
MW389.81 g/mol
LogP0.97
Rot. Bonds7

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

sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (PubChem CID 23689563) has the molecular formula C21H17ClNNaO3 and a molecular weight of 389.81 g/mol. Its IUPAC name is sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
PubChem CID23689563
Molecular FormulaC21H17ClNNaO3
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namesodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
SMILESO=C([O-])CCCOc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c22-17-9-7-16-8-11-18(23-20(16)14-17)10-6-15-3-1-4-19(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/b10-6+;
InChIKeyLDMANXBMSOXRKQ-AAGWESIMSA-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-(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
(1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate
CID 59095087
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
7-chloro-2-[2-(3-methylphenyl)ethenyl]quinoline
CID 73429919
sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
CID 69410797
methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate
CID 19857247
1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propan-2-ol
CID 77196103
[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
CID 67690250
3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenol
CID 10039389

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate (CID 23689563) is sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is O=C([O-])CCCOc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+].
What is the InChIKey of sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
The InChIKey is LDMANXBMSOXRKQ-AAGWESIMSA-M. The full InChI is InChI=1S/C21H18ClNO3.Na/c22-17-9-7-16-8-11-18(23-20(16)14-17)10-6-15-3-1-4-19(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/b10-6+;.
What are the key properties of sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate?
sodium 4-[3-[(E)-2-(7-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-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate is sourced from PubChem (CID 23689563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).