2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid

C28H22F2N2O6 — CID 69496223

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496223) has the molecular formula C28H22F2N2O6 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
• PubChem CID: 69496223
• Molecular Formula: C28H22F2N2O6
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
• SMILES: COC(=O)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(C)ccc2C(=O)O)c1F
• InChI: InChI=1S/C28H22F2N2O6/c1-15-9-10-20(27(33)34)21(11-15)38-26-24(30)22(28(35)36-2)23(29)25(32-26)37-19-8-4-7-18(13-19)17-6-3-5-16(12-17)14-31/h3-13H,14,31H2,1-2H3,(H,33,34)
• InChIKey: XUZINMHWQPXZLY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496223) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid is COC(=O)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(C)ccc2C(=O)O)c1F.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?

The InChIKey is XUZINMHWQPXZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O6/c1-15-9-10-20(27(33)34)21(11-15)38-26-24(30)22(28(35)36-2)23(29)25(32-26)37-19-8-4-7-18(13-19)17-6-3-5-16(12-17)14-31/h3-13H,14,31H2,1-2H3,(H,33,34).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 520.49 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).