5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid

C22H15NO3 — CID 167987957

IUPAC5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(-c3ccc(Oc4ccccc4)cc3)cccc2cn1
InChIInChI=1S/C22H15NO3/c24-22(25)21-13-20-16(14-23-21)5-4-8-19(20)15-9-11-18(12-10-15)26-17-6-2-1-3-7-17/h1-14H,(H,24,25)
InChIKeyWDHUGLHXIRDVSG-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.39
Rot. Bonds4

About 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid

5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid (PubChem CID 167987957) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid
PubChem CID167987957
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(-c3ccc(Oc4ccccc4)cc3)cccc2cn1
InChIInChI=1S/C22H15NO3/c24-22(25)21-13-20-16(14-23-21)5-4-8-19(20)15-9-11-18(12-10-15)26-17-6-2-1-3-7-17/h1-14H,(H,24,25)
InChIKeyWDHUGLHXIRDVSG-UHFFFAOYSA-N
XLogP5.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid (CID 167987957) is 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid is O=C(O)c1cc2c(-c3ccc(Oc4ccccc4)cc3)cccc2cn1.
What is the InChIKey of 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid?
The InChIKey is WDHUGLHXIRDVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-22(25)21-13-20-16(14-23-21)5-4-8-19(20)15-9-11-18(12-10-15)26-17-6-2-1-3-7-17/h1-14H,(H,24,25).
What are the key properties of 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid?
5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 167987957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).