6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid

C20H16FNO4 — CID 176545835

IUPAC6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid
SMILESO=C=C1C=C(C(=O)O)N(CCOCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C20H16FNO4/c21-16-6-7-18-17(11-16)15(12-23)10-19(20(24)25)22(18)8-9-26-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,24,25)
InChIKeyFAIHAYOGGTZSBC-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.05
Rot. Bonds6

About 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid

6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid (PubChem CID 176545835) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid
PubChem CID176545835
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid
SMILESO=C=C1C=C(C(=O)O)N(CCOCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C20H16FNO4/c21-16-6-7-18-17(11-16)15(12-23)10-19(20(24)25)22(18)8-9-26-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,24,25)
InChIKeyFAIHAYOGGTZSBC-UHFFFAOYSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid (CID 176545835) is 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid is O=C=C1C=C(C(=O)O)N(CCOCc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid?
The InChIKey is FAIHAYOGGTZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c21-16-6-7-18-17(11-16)15(12-23)10-19(20(24)25)22(18)8-9-26-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,24,25).
What are the key properties of 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid?
6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid has a molecular weight of 353.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 176545835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).