5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

C21H21NO3 — CID 14742699

IUPAC5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21NO3/c23-21(24)11-4-1-6-16-7-5-9-19(14-16)25-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24)
InChIKeyBLPJXICTCWDLRS-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.61
Rot. Bonds8

About 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (PubChem CID 14742699) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
PubChem CID14742699
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21NO3/c23-21(24)11-4-1-6-16-7-5-9-19(14-16)25-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24)
InChIKeyBLPJXICTCWDLRS-UHFFFAOYSA-N
XLogP4.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (CID 14742699) is 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is O=C(O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is BLPJXICTCWDLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-21(24)11-4-1-6-16-7-5-9-19(14-16)25-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24).
What are the key properties of 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 335.40 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 14742699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).