4-isoquinolin-1-yloxybenzoic acid

C16H11NO3 — CID 80505375

IUPAC4-isoquinolin-1-yloxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C16H11NO3/c18-16(19)12-5-7-13(8-6-12)20-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H,(H,18,19)
InChIKeyMLSLFJIIRRVWAI-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.73
Rot. Bonds3

About 4-isoquinolin-1-yloxybenzoic acid

4-isoquinolin-1-yloxybenzoic acid (PubChem CID 80505375) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-isoquinolin-1-yloxybenzoic acid.

Molecular Properties

Compound Name4-isoquinolin-1-yloxybenzoic acid
PubChem CID80505375
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-isoquinolin-1-yloxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C16H11NO3/c18-16(19)12-5-7-13(8-6-12)20-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H,(H,18,19)
InChIKeyMLSLFJIIRRVWAI-UHFFFAOYSA-N
XLogP3.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
CID 106541777
1-(4-methylphenoxy)isoquinoline
CID 118474551
4-quinazolin-4-yloxybenzoic acid
CID 61395638
cobalt;2-isoquinolin-1-yloxy-2-oxoacetic acid
CID 175315768
isoquinolin-1-yl 2,2,2-trifluoroacetate
CID 57450719
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
CID 67883357
CID 67883357
4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
CID 114599458
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
4-quinolin-8-yloxybenzoic acid
CID 28825287
isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-1-yloxybenzoic acid?
The IUPAC name of 4-isoquinolin-1-yloxybenzoic acid (CID 80505375) is 4-isoquinolin-1-yloxybenzoic acid.
What is the SMILES notation for 4-isoquinolin-1-yloxybenzoic acid?
The canonical SMILES for 4-isoquinolin-1-yloxybenzoic acid is O=C(O)c1ccc(Oc2nccc3ccccc23)cc1.
What is the InChIKey of 4-isoquinolin-1-yloxybenzoic acid?
The InChIKey is MLSLFJIIRRVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-16(19)12-5-7-13(8-6-12)20-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H,(H,18,19).
What are the key properties of 4-isoquinolin-1-yloxybenzoic acid?
4-isoquinolin-1-yloxybenzoic acid has a molecular weight of 265.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-1-yloxybenzoic acid is sourced from PubChem (CID 80505375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).