2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

C26H21ClFNO5 — CID 22241515

IUPAC2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21ClFNO5/c1-16-9-19(27)10-18(26(16)34-15-25(30)31)13-32-22-3-2-4-23(12-22)33-14-21-7-5-17-11-20(28)6-8-24(17)29-21/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyJBMBYXHELVQYIF-UHFFFAOYSA-N
MW481.91 g/mol
LogP5.96
Rot. Bonds9

About 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid

2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (PubChem CID 22241515) has the molecular formula C26H21ClFNO5 and a molecular weight of 481.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
PubChem CID22241515
Molecular FormulaC26H21ClFNO5
Molecular Weight481.91 g/mol
Exact Mass481.11
IUPAC Name2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
SMILESCc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21ClFNO5/c1-16-9-19(27)10-18(26(16)34-15-25(30)31)13-32-22-3-2-4-23(12-22)33-14-21-7-5-17-11-20(28)6-8-24(17)29-21/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyJBMBYXHELVQYIF-UHFFFAOYSA-N
XLogP5.96
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.91
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid (CID 22241515) is 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is Cc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
The InChIKey is JBMBYXHELVQYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO5/c1-16-9-19(27)10-18(26(16)34-15-25(30)31)13-32-22-3-2-4-23(12-22)33-14-21-7-5-17-11-20(28)6-8-24(17)29-21/h2-12H,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid?
2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid has a molecular weight of 481.91 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid is sourced from PubChem (CID 22241515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).