2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid

C25H20FNO4 — CID 57277262

IUPAC2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1
InChIInChI=1S/C25H20FNO4/c1-30-24(25(28)29)18-9-13-21(22(26)14-18)16-7-11-20(12-8-16)31-15-19-10-6-17-4-2-3-5-23(17)27-19/h2-14,24H,15H2,1H3,(H,28,29)
InChIKeyVGMZIWFYFSZWQF-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.39
Rot. Bonds7

About 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid

2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid (PubChem CID 57277262) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid
PubChem CID57277262
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1
InChIInChI=1S/C25H20FNO4/c1-30-24(25(28)29)18-9-13-21(22(26)14-18)16-7-11-20(12-8-16)31-15-19-10-6-17-4-2-3-5-23(17)27-19/h2-14,24H,15H2,1H3,(H,28,29)
InChIKeyVGMZIWFYFSZWQF-UHFFFAOYSA-N
XLogP5.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9804436

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid (CID 57277262) is 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid is COC(C(=O)O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid?
The InChIKey is VGMZIWFYFSZWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-30-24(25(28)29)18-9-13-21(22(26)14-18)16-7-11-20(12-8-16)31-15-19-10-6-17-4-2-3-5-23(17)27-19/h2-14,24H,15H2,1H3,(H,28,29).
What are the key properties of 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid?
2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid has a molecular weight of 417.44 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 57277262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).