4-(5-bromoisoquinolin-1-yl)oxybenzoic acid

C16H10BrNO3 — CID 106541777

IUPAC4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc3c(Br)cccc23)cc1
InChIInChI=1S/C16H10BrNO3/c17-14-3-1-2-13-12(14)8-9-18-15(13)21-11-6-4-10(5-7-11)16(19)20/h1-9H,(H,19,20)
InChIKeyGVUNUMKWTOYXJP-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.49
Rot. Bonds3

About 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid

4-(5-bromoisoquinolin-1-yl)oxybenzoic acid (PubChem CID 106541777) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
PubChem CID106541777
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc3c(Br)cccc23)cc1
InChIInChI=1S/C16H10BrNO3/c17-14-3-1-2-13-12(14)8-9-18-15(13)21-11-6-4-10(5-7-11)16(19)20/h1-9H,(H,19,20)
InChIKeyGVUNUMKWTOYXJP-UHFFFAOYSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-isoquinolin-1-yloxybenzoic acid
CID 80505375
1-[4-(5-bromoisoquinolin-1-yl)oxyphenyl]-N-methylmethanamine
CID 106541292
5-bromoisoquinoline-1-carboxylic acid
CID 71303705
4-quinazolin-4-yloxybenzoic acid
CID 61395638
5-bromo-1-(3-bromo-5-fluorophenoxy)isoquinoline
CID 106536992
[2-(5-bromoisoquinolin-1-yl)oxy-6-chlorophenyl]methanamine
CID 106541842
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
5-bromo-1-(2-bromo-4-fluorophenoxy)isoquinoline
CID 106536941
4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
CID 114599458
2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline
CID 107501100
5-bromo-1-(5-bromo-2-fluorophenoxy)isoquinoline
CID 106537014
4-[(3-bromo-2-pyridinyl)oxy]-3-chlorobenzoic acid
CID 61396283

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid?
The IUPAC name of 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid (CID 106541777) is 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid.
What is the SMILES notation for 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid?
The canonical SMILES for 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid is O=C(O)c1ccc(Oc2nccc3c(Br)cccc23)cc1.
What is the InChIKey of 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid?
The InChIKey is GVUNUMKWTOYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-14-3-1-2-13-12(14)8-9-18-15(13)21-11-6-4-10(5-7-11)16(19)20/h1-9H,(H,19,20).
What are the key properties of 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid?
4-(5-bromoisoquinolin-1-yl)oxybenzoic acid has a molecular weight of 344.16 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromoisoquinolin-1-yl)oxybenzoic acid is sourced from PubChem (CID 106541777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).