3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid

C18H12FNO5 — CID 171352842

IUPAC3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid
SMILESCOc1cc(-c2cnc3c(C(=O)O)ccc(C(=O)O)c3c2)ccc1F
InChIInChI=1S/C18H12FNO5/c1-25-15-7-9(2-5-14(15)19)10-6-13-11(17(21)22)3-4-12(18(23)24)16(13)20-8-10/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyPOWNAQPJSVPLPO-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid

3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid (PubChem CID 171352842) has the molecular formula C18H12FNO5 and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid
PubChem CID171352842
Molecular FormulaC18H12FNO5
Molecular Weight341.29 g/mol
Exact Mass341.07
IUPAC Name3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid
SMILESCOc1cc(-c2cnc3c(C(=O)O)ccc(C(=O)O)c3c2)ccc1F
InChIInChI=1S/C18H12FNO5/c1-25-15-7-9(2-5-14(15)19)10-6-13-11(17(21)22)3-4-12(18(23)24)16(13)20-8-10/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyPOWNAQPJSVPLPO-UHFFFAOYSA-N
XLogP3.45
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid (CID 171352842) is 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid is COc1cc(-c2cnc3c(C(=O)O)ccc(C(=O)O)c3c2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid?
The InChIKey is POWNAQPJSVPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO5/c1-25-15-7-9(2-5-14(15)19)10-6-13-11(17(21)22)3-4-12(18(23)24)16(13)20-8-10/h2-8H,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid?
3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid is sourced from PubChem (CID 171352842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).