4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid

C20H19NO3 — CID 17466697

IUPAC4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
SMILESCc1cc(-c2ccc(OCCCC(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C20H19NO3/c1-14-13-19(21-18-6-3-2-5-17(14)18)15-8-10-16(11-9-15)24-12-4-7-20(22)23/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,23)
InChIKeyFHEDTDDISNKUMO-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.45
Rot. Bonds6

About 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid

4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid (PubChem CID 17466697) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
PubChem CID17466697
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
SMILESCc1cc(-c2ccc(OCCCC(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C20H19NO3/c1-14-13-19(21-18-6-3-2-5-17(14)18)15-8-10-16(11-9-15)24-12-4-7-20(22)23/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,23)
InChIKeyFHEDTDDISNKUMO-UHFFFAOYSA-N
XLogP4.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.45
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

3-[2-(4-methoxyphenyl)quinolin-4-yl]propanoic acid;hydrochloride
CID 170330696
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4684967
3-(3-carboxypropoxy)acridine-9-carboxylic acid
CID 15288359
2-(4-iodophenyl)-4-methylquinoline
CID 8966469
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-methoxy-2-(4-propoxyphenyl)quinoline
CID 53466443
3-[2-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propanoic acid
CID 170330476
4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
CID 174458677
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3347124

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid (CID 17466697) is 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid is Cc1cc(-c2ccc(OCCCC(=O)O)cc2)nc2ccccc12.
What is the InChIKey of 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid?
The InChIKey is FHEDTDDISNKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-13-19(21-18-6-3-2-5-17(14)18)15-8-10-16(11-9-15)24-12-4-7-20(22)23/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,23).
What are the key properties of 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid?
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 17466697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).