2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

C26H22FNO5 — CID 22241602

IUPAC2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H22FNO5/c1-17-4-2-5-19(26(17)33-16-25(29)30)14-31-22-6-3-7-23(13-22)32-15-21-10-8-18-12-20(27)9-11-24(18)28-21/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyIZZHJLUXOLYQDF-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.30
Rot. Bonds9

About 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (PubChem CID 22241602) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
PubChem CID22241602
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H22FNO5/c1-17-4-2-5-19(26(17)33-16-25(29)30)14-31-22-6-3-7-23(13-22)32-15-21-10-8-18-12-20(27)9-11-24(18)28-21/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyIZZHJLUXOLYQDF-UHFFFAOYSA-N
XLogP5.30
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (CID 22241602) is 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is Cc1cccc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The InChIKey is IZZHJLUXOLYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-17-4-2-5-19(26(17)33-16-25(29)30)14-31-22-6-3-7-23(13-22)32-15-21-10-8-18-12-20(27)9-11-24(18)28-21/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is sourced from PubChem (CID 22241602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).