3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid

C25H18F2N2O4 — CID 45485678

IUPAC3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
SMILESNCc1cccc(-c2cccc(Oc3nc(Oc4cccc(C(=O)O)c4)c(F)cc3F)c2)c1
InChIInChI=1S/C25H18F2N2O4/c26-21-13-22(27)24(33-20-9-3-7-18(12-20)25(30)31)29-23(21)32-19-8-2-6-17(11-19)16-5-1-4-15(10-16)14-28/h1-13H,14,28H2,(H,30,31)
InChIKeyBXEDZMLKEOCTRU-UHFFFAOYSA-N
MW448.43 g/mol
LogP5.77
Rot. Bonds7

About 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid

3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid (PubChem CID 45485678) has the molecular formula C25H18F2N2O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
PubChem CID45485678
Molecular FormulaC25H18F2N2O4
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
SMILESNCc1cccc(-c2cccc(Oc3nc(Oc4cccc(C(=O)O)c4)c(F)cc3F)c2)c1
InChIInChI=1S/C25H18F2N2O4/c26-21-13-22(27)24(33-20-9-3-7-18(12-20)25(30)31)29-23(21)32-19-8-2-6-17(11-19)16-5-1-4-15(10-16)14-28/h1-13H,14,28H2,(H,30,31)
InChIKeyBXEDZMLKEOCTRU-UHFFFAOYSA-N
XLogP5.77
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid (CID 45485678) is 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid is NCc1cccc(-c2cccc(Oc3nc(Oc4cccc(C(=O)O)c4)c(F)cc3F)c2)c1.
What is the InChIKey of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The InChIKey is BXEDZMLKEOCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O4/c26-21-13-22(27)24(33-20-9-3-7-18(12-20)25(30)31)29-23(21)32-19-8-2-6-17(11-19)16-5-1-4-15(10-16)14-28/h1-13H,14,28H2,(H,30,31).
What are the key properties of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid has a molecular weight of 448.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 45485678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).