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

C25H18Cl2FNO5 — CID 22241400

IUPAC2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1
InChIInChI=1S/C25H18Cl2FNO5/c26-17-8-16(25(22(27)10-17)34-14-24(30)31)12-32-20-2-1-3-21(11-20)33-13-19-6-4-15-9-18(28)5-7-23(15)29-19/h1-11H,12-14H2,(H,30,31)
InChIKeyYDLFBUNMTKSPEZ-UHFFFAOYSA-N
MW502.33 g/mol
LogP6.30
Rot. Bonds9

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

2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid (PubChem CID 22241400) has the molecular formula C25H18Cl2FNO5 and a molecular weight of 502.33 g/mol. Its IUPAC name is 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid
PubChem CID22241400
Molecular FormulaC25H18Cl2FNO5
Molecular Weight502.33 g/mol
Exact Mass501.05
IUPAC Name2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1
InChIInChI=1S/C25H18Cl2FNO5/c26-17-8-16(25(22(27)10-17)34-14-24(30)31)12-32-20-2-1-3-21(11-20)33-13-19-6-4-15-9-18(28)5-7-23(15)29-19/h1-11H,12-14H2,(H,30,31)
InChIKeyYDLFBUNMTKSPEZ-UHFFFAOYSA-N
XLogP6.30
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid (CID 22241400) is 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1.
What is the InChIKey of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is YDLFBUNMTKSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FNO5/c26-17-8-16(25(22(27)10-17)34-14-24(30)31)12-32-20-2-1-3-21(11-20)33-13-19-6-4-15-9-18(28)5-7-23(15)29-19/h1-11H,12-14H2,(H,30,31).
What are the key properties of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid?
2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 502.33 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 22241400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).