7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid

C20H19NO3 — CID 18457666

IUPAC7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)O)ncc3c2)cc1
InChIInChI=1S/C20H19NO3/c1-20(2,3)15-5-8-16(9-6-15)24-17-7-4-13-11-18(19(22)23)21-12-14(13)10-17/h4-12H,1-3H3,(H,22,23)
InChIKeySFPCKPVJEJJVQE-UHFFFAOYSA-N
MW321.38 g/mol
LogP5.02
Rot. Bonds3

About 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid

7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid (PubChem CID 18457666) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
PubChem CID18457666
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)O)ncc3c2)cc1
InChIInChI=1S/C20H19NO3/c1-20(2,3)15-5-8-16(9-6-15)24-17-7-4-13-11-18(19(22)23)21-12-14(13)10-17/h4-12H,1-3H3,(H,22,23)
InChIKeySFPCKPVJEJJVQE-UHFFFAOYSA-N
XLogP5.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid (CID 18457666) is 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)O)ncc3c2)cc1.
What is the InChIKey of 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid?
The InChIKey is SFPCKPVJEJJVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2,3)15-5-8-16(9-6-15)24-17-7-4-13-11-18(19(22)23)21-12-14(13)10-17/h4-12H,1-3H3,(H,22,23).
What are the key properties of 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid?
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 18457666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).