6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid

C22H23NO3 — CID 139921722

IUPAC6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(OCc2nccc3ccccc23)c1
InChIInChI=1S/C22H23NO3/c24-22(25)12-3-1-2-7-17-8-6-10-19(15-17)26-16-21-20-11-5-4-9-18(20)13-14-23-21/h4-6,8-11,13-15H,1-3,7,12,16H2,(H,24,25)
InChIKeySSWOJDVPKURWBW-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.00
Rot. Bonds9

About 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid

6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid (PubChem CID 139921722) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
PubChem CID139921722
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(OCc2nccc3ccccc23)c1
InChIInChI=1S/C22H23NO3/c24-22(25)12-3-1-2-7-17-8-6-10-19(15-17)26-16-21-20-11-5-4-9-18(20)13-14-23-21/h4-6,8-11,13-15H,1-3,7,12,16H2,(H,24,25)
InChIKeySSWOJDVPKURWBW-UHFFFAOYSA-N
XLogP5.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
5-[3-(quinolin-7-ylmethoxy)phenyl]pentanoic acid
CID 139921962
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
10-naphthalen-2-yldecanoic acid
CID 21478009
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
5-[3-(2-thiophen-3-ylethoxy)phenyl]pentanoic acid
CID 139921995
15-phenylpentadecanoic acid
CID 2737151
1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
CID 20597834
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid
CID 139921820

Frequently Asked Questions

What is the IUPAC name of 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid?
The IUPAC name of 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid (CID 139921722) is 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid?
The canonical SMILES for 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid is O=C(O)CCCCCc1cccc(OCc2nccc3ccccc23)c1.
What is the InChIKey of 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid?
The InChIKey is SSWOJDVPKURWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)12-3-1-2-7-17-8-6-10-19(15-17)26-16-21-20-11-5-4-9-18(20)13-14-23-21/h4-6,8-11,13-15H,1-3,7,12,16H2,(H,24,25).
What are the key properties of 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid?
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid has a molecular weight of 349.43 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 139921722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).