3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid

C21H17NO3 — CID 54581633

IUPAC3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
InChIKeyHKFFRSRBKJXQHI-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.61
Rot. Bonds5

About 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid

3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid (PubChem CID 54581633) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid
PubChem CID54581633
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
InChIKeyHKFFRSRBKJXQHI-UHFFFAOYSA-N
XLogP4.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid?
The IUPAC name of 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid (CID 54581633) is 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid.
What is the SMILES notation for 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid?
The canonical SMILES for 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1.
What is the InChIKey of 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid?
The InChIKey is HKFFRSRBKJXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24).
What are the key properties of 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid?
3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isoquinolin-1-yloxyphenyl)hex-4-ynoic acid is sourced from PubChem (CID 54581633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).