3-(isoquinolin-5-yloxymethyl)benzoic acid

C17H13NO3 — CID 12902801

IUPAC3-(isoquinolin-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C17H13NO3/c19-17(20)13-4-1-3-12(9-13)11-21-16-6-2-5-14-10-18-8-7-15(14)16/h1-10H,11H2,(H,19,20)
InChIKeyXTMOCIYLLYHFRF-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.51
Rot. Bonds4

About 3-(isoquinolin-5-yloxymethyl)benzoic acid

3-(isoquinolin-5-yloxymethyl)benzoic acid (PubChem CID 12902801) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(isoquinolin-5-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(isoquinolin-5-yloxymethyl)benzoic acid
PubChem CID12902801
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-(isoquinolin-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C17H13NO3/c19-17(20)13-4-1-3-12(9-13)11-21-16-6-2-5-14-10-18-8-7-15(14)16/h1-10H,11H2,(H,19,20)
InChIKeyXTMOCIYLLYHFRF-UHFFFAOYSA-N
XLogP3.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(isoquinolin-5-yloxymethyl)benzoic 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

methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
3-(naphthalen-1-yloxymethyl)-N-propan-2-ylbenzamide
CID 891835
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
N-benzyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 25482555
5-(naphthalen-1-yloxymethyl)pyridine-2-carboxylic acid
CID 118428749

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-yloxymethyl)benzoic acid?
The IUPAC name of 3-(isoquinolin-5-yloxymethyl)benzoic acid (CID 12902801) is 3-(isoquinolin-5-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-(isoquinolin-5-yloxymethyl)benzoic acid?
The canonical SMILES for 3-(isoquinolin-5-yloxymethyl)benzoic acid is O=C(O)c1cccc(COc2cccc3cnccc23)c1.
What is the InChIKey of 3-(isoquinolin-5-yloxymethyl)benzoic acid?
The InChIKey is XTMOCIYLLYHFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-17(20)13-4-1-3-12(9-13)11-21-16-6-2-5-14-10-18-8-7-15(14)16/h1-10H,11H2,(H,19,20).
What are the key properties of 3-(isoquinolin-5-yloxymethyl)benzoic acid?
3-(isoquinolin-5-yloxymethyl)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-yloxymethyl)benzoic acid is sourced from PubChem (CID 12902801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).