2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid

C21H18ClNO3 — CID 10406683

IUPAC2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid
SMILESC/C(=C\c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)O)c1
InChIInChI=1S/C21H18ClNO3/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)/b13-10+
InChIKeyOBKYYCSRBOOXHT-JLHYYAGUSA-N
MW367.83 g/mol
LogP5.30
Rot. Bonds5

About 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid

2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid (PubChem CID 10406683) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid
PubChem CID10406683
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid
SMILESC/C(=C\c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)O)c1
InChIInChI=1S/C21H18ClNO3/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)/b13-10+
InChIKeyOBKYYCSRBOOXHT-JLHYYAGUSA-N
XLogP5.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid (CID 10406683) is 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid is C/C(=C\c1ccc2ccc(Cl)cc2n1)c1cccc(OC(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid?
The InChIKey is OBKYYCSRBOOXHT-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H18ClNO3/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)/b13-10+.
What are the key properties of 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid?
2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid has a molecular weight of 367.83 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10406683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).