sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate

C21H17ClNNaO3 — CID 23689567

IUPACsodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate
SMILESC/C(=C/c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c1-13(16-4-3-5-19(11-16)26-14(2)21(24)25)10-18-9-7-15-6-8-17(22)12-20(15)23-18;/h3-12,14H,1-2H3,(H,24,25);/q;+1/p-1/b13-10-;
InChIKeyUXUFBAAHJHLDPK-ALUHPYBCSA-M
MW389.81 g/mol
LogP0.97
Rot. Bonds5

About sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate

sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate (PubChem CID 23689567) has the molecular formula C21H17ClNNaO3 and a molecular weight of 389.81 g/mol. Its IUPAC name is sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate.

Molecular Properties

Compound Namesodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate
PubChem CID23689567
Molecular FormulaC21H17ClNNaO3
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namesodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate
SMILESC/C(=C/c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H18ClNO3.Na/c1-13(16-4-3-5-19(11-16)26-14(2)21(24)25)10-18-9-7-15-6-8-17(22)12-20(15)23-18;/h3-12,14H,1-2H3,(H,24,25);/q;+1/p-1/b13-10-;
InChIKeyUXUFBAAHJHLDPK-ALUHPYBCSA-M
XLogP0.97
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate?
The IUPAC name of sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate (CID 23689567) is sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate.
What is the SMILES notation for sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate?
The canonical SMILES for sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate is C/C(=C/c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate?
The InChIKey is UXUFBAAHJHLDPK-ALUHPYBCSA-M. The full InChI is InChI=1S/C21H18ClNO3.Na/c1-13(16-4-3-5-19(11-16)26-14(2)21(24)25)10-18-9-7-15-6-8-17(22)12-20(15)23-18;/h3-12,14H,1-2H3,(H,24,25);/q;+1/p-1/b13-10-;.
What are the key properties of sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate?
sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate has a molecular weight of 389.81 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoate is sourced from PubChem (CID 23689567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).