4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid

C17H11ClFNO3 — CID 67961568

IUPAC4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(15(19)7-10)16-13-6-9(17(21)22)2-4-11(13)14(18)8-20-16/h2-8H,1H3,(H,21,22)
InChIKeyVJUSGIJHWPFKDJ-UHFFFAOYSA-N
MW331.73 g/mol
LogP4.40
Rot. Bonds3

About 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid

4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid (PubChem CID 67961568) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
PubChem CID67961568
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(15(19)7-10)16-13-6-9(17(21)22)2-4-11(13)14(18)8-20-16/h2-8H,1H3,(H,21,22)
InChIKeyVJUSGIJHWPFKDJ-UHFFFAOYSA-N
XLogP4.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid (CID 67961568) is 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid is COc1ccc(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1.
What is the InChIKey of 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The InChIKey is VJUSGIJHWPFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(15(19)7-10)16-13-6-9(17(21)22)2-4-11(13)14(18)8-20-16/h2-8H,1H3,(H,21,22).
What are the key properties of 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).