2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

C26H21F2NO5 — CID 22241354

IUPAC2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)c(F)cc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21F2NO5/c1-16-4-2-5-18(26(16)34-15-25(30)31)13-32-20-6-3-7-21(11-20)33-14-19-9-8-17-10-22(27)23(28)12-24(17)29-19/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyPTOTVZAWEUUOGT-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.44
Rot. Bonds9

About 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (PubChem CID 22241354) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
PubChem CID22241354
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)c(F)cc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21F2NO5/c1-16-4-2-5-18(26(16)34-15-25(30)31)13-32-20-6-3-7-21(11-20)33-14-19-9-8-17-10-22(27)23(28)12-24(17)29-19/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyPTOTVZAWEUUOGT-UHFFFAOYSA-N
XLogP5.44
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (CID 22241354) is 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is Cc1cccc(COc2cccc(OCc3ccc4cc(F)c(F)cc4n3)c2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The InChIKey is PTOTVZAWEUUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-16-4-2-5-18(26(16)34-15-25(30)31)13-32-20-6-3-7-21(11-20)33-14-19-9-8-17-10-22(27)23(28)12-24(17)29-19/h2-12H,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid has a molecular weight of 465.45 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(6,7-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is sourced from PubChem (CID 22241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).