4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid

C21H18ClNO3 — CID 74086910

IUPAC4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(C=Cc2ccc3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H18ClNO3/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25)
InChIKeyLAURNBCWALNAEO-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.30
Rot. Bonds7

About 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid

4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid (PubChem CID 74086910) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
PubChem CID74086910
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(C=Cc2ccc3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H18ClNO3/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25)
InChIKeyLAURNBCWALNAEO-UHFFFAOYSA-N
XLogP5.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689563
sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689564
3-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]phenol
CID 10039389
sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689561
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
CID 70359430
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
6-chloro-2-[2-(4-methoxyphenyl)ethenyl]quinoline
CID 71329713
[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
CID 10064810
CID 131885829
CID 131885829
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid (CID 74086910) is 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(C=Cc2ccc3cc(Cl)ccc3n2)c1.
What is the InChIKey of 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid?
The InChIKey is LAURNBCWALNAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-17-8-11-20-16(14-17)7-10-18(23-20)9-6-15-3-1-4-19(13-15)26-12-2-5-21(24)25/h1,3-4,6-11,13-14H,2,5,12H2,(H,24,25).
What are the key properties of 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid?
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid has a molecular weight of 367.83 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 74086910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).