4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid

C21H18BrNO3S — CID 70359430

IUPAC4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(S/C=C/c2ccc3ccc(Br)cc3n2)c1
InChIInChI=1S/C21H18BrNO3S/c22-16-8-6-15-7-9-17(23-20(15)13-16)10-12-27-19-4-1-3-18(14-19)26-11-2-5-21(24)25/h1,3-4,6-10,12-14H,2,5,11H2,(H,24,25)/b12-10+
InChIKeyDKRKKKNEDUSCNU-ZRDIBKRKSA-N
MW444.35 g/mol
LogP6.00
Rot. Bonds8

About 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid

4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid (PubChem CID 70359430) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
PubChem CID70359430
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(S/C=C/c2ccc3ccc(Br)cc3n2)c1
InChIInChI=1S/C21H18BrNO3S/c22-16-8-6-15-7-9-17(23-20(15)13-16)10-12-27-19-4-1-3-18(14-19)26-11-2-5-21(24)25/h1,3-4,6-10,12-14H,2,5,11H2,(H,24,25)/b12-10+
InChIKeyDKRKKKNEDUSCNU-ZRDIBKRKSA-N
XLogP6.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
CID 173348331
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689564
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid
CID 54191694
4-(5-bromobenzotriazol-2-yl)butanoic acid
CID 83968975
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid?
The IUPAC name of 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid (CID 70359430) is 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid?
The canonical SMILES for 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid is O=C(O)CCCOc1cccc(S/C=C/c2ccc3ccc(Br)cc3n2)c1.
What is the InChIKey of 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid?
The InChIKey is DKRKKKNEDUSCNU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c22-16-8-6-15-7-9-17(23-20(15)13-16)10-12-27-19-4-1-3-18(14-19)26-11-2-5-21(24)25/h1,3-4,6-10,12-14H,2,5,11H2,(H,24,25)/b12-10+.
What are the key properties of 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid?
4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid has a molecular weight of 444.35 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid is sourced from PubChem (CID 70359430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).