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

C26H20F2N2O4 — CID 45485647

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid (PubChem CID 45485647) has the molecular formula C26H20F2N2O4 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
• PubChem CID: 45485647
• Molecular Formula: C26H20F2N2O4
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
• SMILES: Cc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
• InChI: InChI=1S/C26H20F2N2O4/c1-15-5-2-10-20(26(31)32)23(15)34-25-22(28)13-21(27)24(30-25)33-19-9-4-8-18(12-19)17-7-3-6-16(11-17)14-29/h2-13H,14,29H2,1H3,(H,31,32)
• InChIKey: WFXPSBJCVHWABK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid (CID 45485647) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?

The InChIKey is WFXPSBJCVHWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4/c1-15-5-2-10-20(26(31)32)23(15)34-25-22(28)13-21(27)24(30-25)33-19-9-4-8-18(12-19)17-7-3-6-16(11-17)14-29/h2-13H,14,29H2,1H3,(H,31,32).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid has a molecular weight of 462.45 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid is sourced from PubChem (CID 45485647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).