6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid

C26H20FNO3 — CID 71660642

IUPAC6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid
SMILESC=C(C)c1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)c(C)cc1Oc1ccccc1
InChIInChI=1S/C26H20FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-14H,1H2,2-3H3,(H,29,30)
InChIKeyQKIGRXSIMRBNIY-UHFFFAOYSA-N
MW413.45 g/mol
LogP6.87
Rot. Bonds5

About 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid

6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid (PubChem CID 71660642) has the molecular formula C26H20FNO3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid
PubChem CID71660642
Molecular FormulaC26H20FNO3
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid
SMILESC=C(C)c1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)c(C)cc1Oc1ccccc1
InChIInChI=1S/C26H20FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-14H,1H2,2-3H3,(H,29,30)
InChIKeyQKIGRXSIMRBNIY-UHFFFAOYSA-N
XLogP6.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid (CID 71660642) is 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid is C=C(C)c1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)c(C)cc1Oc1ccccc1.
What is the InChIKey of 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid?
The InChIKey is QKIGRXSIMRBNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-14H,1H2,2-3H3,(H,29,30).
What are the key properties of 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid?
6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 71660642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).