4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid

C21H19NO3 — CID 10019718

IUPAC4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H19NO3/c23-21(24)9-4-14-25-19-7-3-5-16(15-19)10-12-18-13-11-17-6-1-2-8-20(17)22-18/h1-3,5-8,10-13,15H,4,9,14H2,(H,23,24)/b12-10+
InChIKeySQQYQKRQLZICSQ-ZRDIBKRKSA-N
MW333.39 g/mol
LogP4.65
Rot. Bonds7

About 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid

4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid (PubChem CID 10019718) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
PubChem CID10019718
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H19NO3/c23-21(24)9-4-14-25-19-7-3-5-16(15-19)10-12-18-13-11-17-6-1-2-8-20(17)22-18/h1-3,5-8,10-13,15H,4,9,14H2,(H,23,24)/b12-10+
InChIKeySQQYQKRQLZICSQ-ZRDIBKRKSA-N
XLogP4.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.65
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-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
sodium 4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689563
sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689561
sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689564
CID 67894241
CID 67894241
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
CID 90826345
N-pyridin-3-yl-2-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]acetamide
CID 110188934
4-[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]sulfanylphenoxy]butanoic acid
CID 70359430
cyclohexyl [3-[(E)-2-quinolin-2-ylethenyl]phenyl] carbonate
CID 110188957
7-naphthalen-2-yloxyheptanoic acid
CID 39371628

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid (CID 10019718) is 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1.
What is the InChIKey of 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid?
The InChIKey is SQQYQKRQLZICSQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H19NO3/c23-21(24)9-4-14-25-19-7-3-5-16(15-19)10-12-18-13-11-17-6-1-2-8-20(17)22-18/h1-3,5-8,10-13,15H,4,9,14H2,(H,23,24)/b12-10+.
What are the key properties of 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid?
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 10019718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).